#### Sample records for ground-state energy bands

1. A shock-tube determination of the CN ground state dissociation energy and electronic transition moments for the CN violet and red band systems

NASA Technical Reports Server (NTRS)

Arnold, J. O.; Nicholls, R. W.

1973-01-01

The CN ground state dissociation energy and the sum of squares of the electronic transition moments of the CN violet bands have been simultaneously determined from spectral emission measurements behind incident shock waves. The unshocked test gases were composed of various CO2-CO-N2-Ar mixtures, and the temperatures behind the incident shocks ranged from 3500 to 8000 K. The variation of the electronic transition moment with internuclear separation was found to be small for both the CN violet and red band systems.

2. Ground state energy of N Frenkel excitons

NASA Astrophysics Data System (ADS)

Pogosov, W.; Combescot, M.

2009-03-01

By using the composite many-body theory for Frenkel excitons we have recently developed, we here derive the ground state energy of N Frenkel excitons in the Born approximation through the Hamiltonian mean value in a state made of N identical Q = 0 excitons. While this quantity reads as a density expansion in the case of Wannier excitons, due to many-body effects induced by fermion exchanges between N composite particles, we show that the Hamiltonian mean value for N Frenkel excitons only contains a first order term in density, just as for elementary bosons. Such a simple result comes from a subtle balance, difficult to guess a priori, between fermion exchanges for two or more Frenkel excitons appearing in Coulomb term and the ones appearing in the N exciton normalization factor - the cancellation being exact within terms in 1/Ns where Ns is the number of atomic sites in the sample. This result could make us naively believe that, due to the tight binding approximation on which Frenkel excitons are based, these excitons are just bare elementary bosons while their composite nature definitely appears at various stages in the precise calculation of the Hamiltonian mean value.

3. Projected shell model study of ground state bands in 171-175Tm

NASA Astrophysics Data System (ADS)

Slathia, B.; Devi, R.; Khosa, S. K.

2016-10-01

The ground state bands of thulium isotopes with mass numbers (A), ranging from 171 to 175, have been investigated in the framework of the projected shell model. The theoretical results for the energy levels of ground state bands were found to be in reasonable agreement with the observed values. Predictably, E2 transition probabilities have got predicted vis-a-vis transitions with non-availability of experimental values. The E2 transition probability values have been observed to follow the same trend as seen in 171Tm.

4. Centrifugal stretching along the ground state band of Hf168

NASA Astrophysics Data System (ADS)

Costin, A.; Reese, M.; Ai, H.; Casten, R. F.; Dusling, K.; Fitzpatrick, C. R.; Gürdal, G.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Möller, O.; Petkov, P.; Pietralla, N.; Qian, J.; Rainovski, G.; Werner, V.

2009-02-01

The lifetimes of the Jπ=4+, 6+, 8+, and 10+ levels along the ground state band in Hf168 were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in Hf168 were populated using the Sn124(Ti48,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus Hf168. The data agree with the predictions from the geometrical confined β-soft (CBS) rotor model that involves centrifugal stretching in a soft potential.

5. Ground state energy fluctuations in the nuclear shell model

NASA Astrophysics Data System (ADS)

Velázquez, Víctor; Hirsch, Jorge G.; Frank, Alejandro; Barea, José; Zuker, Andrés P.

2005-05-01

Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states.

6. Centrifugal stretching from lifetime measurements in the 170Hf ground state band

NASA Astrophysics Data System (ADS)

Smith, M. K.; Werner, V.; Terry, J. R.; Pietralla, N.; Petkov, P.; Berant, Z.; Casperson, R. J.; Heinz, A.; Henning, G.; Lüttke, R.; Qian, J.; Shoraka, B.; Rainovski, G.; Williams, E.; Winkler, R.

2013-04-01

Centrifugal stretching in the deformed rare-earth nucleus 170Hf is investigated using high-precision lifetime measurements, performed with the New Yale Plunger Device at Wright Nuclear Structure Laboratory, Yale University. Excited states were populated in the fusion-evaporation reaction 124Sn(50Ti,4n)170Hf at a beam energy of 195 MeV. Recoil distance doppler shift data were recorded for the ground state band through the J=16+ level. The measured B(E2) values and transition quadrupole moments improve on existing data and show increasing β deformation in the ground state band of 170Hf. The results are compared to descriptions by a rigid rotor and by the confined β-soft rotor model.

7. Estimation of beryllium ground state energy by Monte Carlo simulation

SciTech Connect

Kabir, K. M. Ariful; Halder, Amal

2015-05-15

Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

8. Mass coefficient and Grodzins relation for the ground-state band and {gamma} band

SciTech Connect

Jolos, R. V.; Brentano, P. von

2006-12-15

It is shown that the available experimental data on the energies of the first and the {gamma}-vibrational 2{sup +} states and the reduced E2 transition probabilities from these states to the ground state require for the explanation significantly different values of the mass coefficients for the rotational motion and {gamma}-vibrations.

9. Electron scattering off the ground-state band and the. gamma. band in sup 150 Nd

SciTech Connect

Sandor, R.K.J.; Blok, H.P.; Garg, U.; Girod, M.; Harakeh, M.N.; de Jager, C.W.; de Vries, H. Service de Physique et Techniques Nucleaires, Commissariat a l'Energie Atomique, Bruyeres-le-Chatel, Boite Postale 12, F-91680 Bruyeres-le-Chatel, France Nationaal Instituut voor Kernfysica en Hoge-Energiefysica, sectie K , P.O. Box 4395, 1009AJ Amsterdam, The Netherlands Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556)

1991-05-01

Inelastic electron scattering to levels of the ground-state band and the {gamma} band in {sup 150}Nd was studied in a momentum transfer range of 0.5 to 2.8 fm{sup {minus}1}. The extracted transition charge densities were compared to microscopic Hartree-Fock-Boguliubov calculations. The overall agreement between the data and the calculations is good, indicating that the dynamic properties of the rotational collective degrees of freedom in statically deformed nuclei can be well described in this microscopic model.

10. Monte Carlo Ground State Energy for Trapped Boson Systems

NASA Astrophysics Data System (ADS)

Rudd, Ethan; Mehta, N. P.

2012-06-01

Diffusion Monte Carlo (DMC) and Green's Function Monte Carlo (GFMC) algorithms were implemented to obtain numerical approximations for the ground state energies of systems of bosons in a harmonic trap potential. Gaussian pairwise particle interactions of the form V0e^-|ri-rj|^2/r0^2 were implemented in the DMC code. These results were verified for small values of V0 via a first-order perturbation theory approximation for which the N-particle matrix element evaluated to N2 V0(1 + 1/r0^2)^3/2. By obtaining the scattering length from the 2-body potential in the perturbative regime (V0φ 1), ground state energy results were compared to modern renormalized models by P.R. Johnson et. al, New J. Phys. 11, 093022 (2009).

11. Dissociation energy of the ground state of NaH

NASA Astrophysics Data System (ADS)

Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun

2010-07-01

The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v″≤21 and 1≤J″≤14 were assigned to the X Σ1+ state of NaH. The highest vibrational level observed was only about 40 cm-1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation vD from the highest four vibrational levels yielded the dissociation energy De=15 815±5 cm-1. Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.

12. Ground state energies from converging and diverging power series expansions

NASA Astrophysics Data System (ADS)

Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

2016-10-01

It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh-Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state's spatial extension is comparable to L. Once the binding strength is so strong that the ground state's extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

13. a New Phenomenological Formula for Ground-State Binding Energies

NASA Astrophysics Data System (ADS)

A phenomenological formula based on liquid drop model has been proposed for ground-state binding energies of nuclei. The effect due to bunching of single particle levels has been incorporated through a term resembling the one-body Hamiltonian. The effect of n-p interaction has been included through a function of valence nucleons. A total of 50 parameters has been used in the present calculation. The root mean square (r.m.s.) deviation for the binding energy values for 2140 nuclei comes out to be 0.376 MeV, and that for 1091 alpha decay energies is 0.284 MeV. The correspondence with the conventional liquid drop model is discussed.

14. Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe

DOE PAGES

Radich, A. J.; Garrett, P. E.; Allmond, J. M.; ...

2015-04-01

The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8π γ-ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+ → 0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study,more » $$B(E2; 2^+_3 → 0^+_2)$$ = 78(13) W.u. and $$B(E2; 2^+_4 → 0^+_3)$$ = 53(12) W.u. were determined. The $$0^+_3$$ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te(3He,n)124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.« less

15. Graphene-like carbon nitride layers: stability, porosity, band gaps, and magnetic ground states

NASA Astrophysics Data System (ADS)

Chacham, Helio; da Silva-Araujo, Joice; Brito, Walber

In the present work, we investigate the relative stability and electronic properties of carbon nitride (CxNy) graphene-like structures using a combination of a new bond-counting method and density-functional-theory (DFT) first-principles calculations. We obtain analytical and numerical results for the energetics and the morphology of graphene-like CxNy For instance, at high N concentrations, the bond-counting method allows us to search among millions of possible structures, and we find several ones with ab initio formation energies per N atom comparable to, or even smaller than, that of the isolated graphitic N impurity. Those structures are characterized by a variety of nanoporous graphene morphologies. The low-energy C-N structures also present a variety of band gaps, from zero to 1.6 eV, which can be tuned by stoichiometry and porosity. Several structures also present ferro- and antiferromagnetic ground states. We thank support from CNPq, CAPES, and FAPEMIG.

16. Structural expansions for the ground state energy of a simple metal

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1973-01-01

A structural expansion for the static ground state energy of a simple metal is derived. An approach based on single particle band structure which treats the electron gas as a non-linear dielectric is presented, along with a more general many particle analysis using finite temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi surface distortions, and chemical potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron ion interaction, and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero temperature thermodynamic functions of atomic hydrogen are reported.

17. Centrifugal stretching along the ground state band of {sup 168}Hf

SciTech Connect

Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.

2009-02-15

The lifetimes of the J{sup {pi}}=4{sup +}, 6{sup +}, 8{sup +}, and 10{sup +} levels along the ground state band in {sup 168}Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in {sup 168}Hf were populated using the {sup 124}Sn({sup 48}Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus {sup 168}Hf. The data agree with the predictions from the geometrical confined {beta}-soft (CBS) rotor model that involves centrifugal stretching in a soft potential.

18. Ground-state energies of the nonlinear sigma model and the Heisenberg spin chains

NASA Technical Reports Server (NTRS)

Zhang, Shoucheng; Schulz, H. J.; Ziman, Timothy

1989-01-01

A theorem on the O(3) nonlinear sigma model with the topological theta term is proved, which states that the ground-state energy at theta = pi is always higher than the ground-state energy at theta = 0, for the same value of the coupling constant g. Provided that the nonlinear sigma model gives the correct description for the Heisenberg spin chains in the large-s limit, this theorem makes a definite prediction relating the ground-state energies of the half-integer and the integer spin chains. The ground-state energies obtained from the exact Bethe ansatz solution for the spin-1/2 chain and the numerical diagonalization on the spin-1, spin-3/2, and spin-2 chains support this prediction.

19. The H 2O ++ Ground State Potential Energy Surface

NASA Astrophysics Data System (ADS)

Bunker, P. R.; Bludsky, Ota; Jensen, Per; Wesolowski, S. S.; Van Huis, T. J.; Yamaguchi, Y.; Schaefer, H. F.

1999-12-01

At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H2O++; this calculation includes the energy of X3Σ- OH+ at equilibrium and the energy of the triplet oxygen atom. We determined the parameters in an analytical function that represents this surface out to the (OH+ + H+) and (O + 2H+) dissociation limits, for bending angles from 70 to 180°. There is a metastable minimum in this surface, at an energy of 43 600 cm-1 above the H+ + OH+ dissociation energy, and the geometry at this minimum is linear (D∞h), with an OH bond length of 1.195 Å. On the path to dissociation to H+ + OH+, there is a saddle point at an energy of 530 cm-1 above the minimum, and the geometry at the saddle point is linear (C∞ Kv) with OH bond lengths of 1.121 and 1.489 Å. Using the stabilization method, we calculated the lowest resonance on this surface. Relative to the metastable local minimum on the potential energy surface, the position of the lowest resonance for H2O++, D2O++, and T2O++ is 1977(85), 1473(25), and 1249(10) cm-1, respectively, where the width of each resonance (in cm-1) is given in parentheses.

20. Surface modification using low energy ground state ion beams

NASA Technical Reports Server (NTRS)

Chutjian, Ara (Inventor); Hecht, Michael H. (Inventor); Orient, Otto J. (Inventor)

1990-01-01

A method of effecting modifications at the surfaces of materials using low energy ion beams of known quantum state, purity, flux, and energy is presented. The ion beam is obtained by bombarding ion-generating molecules with electrons which are also at low energy. The electrons used to bombard the ion generating molecules are separated from the ions thus obtained and the ion beam is directed at the material surface to be modified. Depending on the type of ion generating molecules used, different ions can be obtained for different types of surface modifications such as oxidation and diamond film formation. One area of application is in the manufacture of semiconductor devices from semiconductor wafers.

1. Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe

SciTech Connect

Radich, A. J.; Garrett, P. E.; Allmond, J. M.; Andreoiu, C.; Ball, G. C.; Bianco, L.; Bildstein, V.; Chagnon-Lessard, S.; Cross, D. S.; Demand, G. A.; Diaz Varela, A.; Dunlop, R.; Finlay, P.; Garnsworthy, A. B.; Hackman, G.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Leach, K. G.; Michetti-Wilson, J.; Orce, J. N.; Rajabali, M. M.; Rand, E. T.; Starosta, K.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wang, Z. M.; Wood, J. L.; Wong, J.; Williams, S. J.; Yates, S. W.

2015-04-01

The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8π γ-ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+ → 0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study, $B(E2; 2^+_3 → 0^+_2)$ = 78(13) W.u. and $B(E2; 2^+_4 → 0^+_3)$ = 53(12) W.u. were determined. The $0^+_3$ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te(3He,n)124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.

2. Learning Approach on the Ground State Energy Calculation of Helium Atom

SciTech Connect

Shah, Syed Naseem Hussain

2010-07-28

This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

3. On the Ground-State Energy and Local Pressure of an Inhomogeneous Bose Gas

NASA Astrophysics Data System (ADS)

Bobrov, V. B.; Trigger, S. A.

2017-01-01

The exact expression for the average kinetic energy of an inhomogeneous Bose gas in the ground state is obtained as a functional of the inhomogeneous density of the Bose-Einstein condensate. The result is based on existence of the off-diagonal long-range order in the single-particle density matrix for systems with a Bose-Einstein condensate. This makes it possible to avoid the use of anomalous averages. On this basis, the explicit expressions for the ground-state energy and the local pressure of an inhomogeneous Bose gas are derived within the self-consistent Hartree-Fock approximation.

4. The role of correlation in the ground state energy of confined helium atom

SciTech Connect

Aquino, N.

2014-01-14

We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.

5. On Asymptotic Stability in Energy Space of Ground States for Nonlinear Schrödinger Equations

NASA Astrophysics Data System (ADS)

Cuccagna, Scipio; Mizumachi, Tetsu

2008-11-01

We consider nonlinear Schrödinger equations iu_t +Δ u +β (|u|^2)u=0 , text{for} (t,x)in mathbb{R}× mathbb{R}^d, where d ≥ 3 and β is smooth. We prove that symmetric finite energy solutions close to orbitally stable ground states converge to a sum of a ground state and a dispersive wave as t → ∞ assuming the so called the Fermi Golden Rule (FGR) hypothesis. We improve the “sign condition” required in a recent paper by Gang Zhou and I.M.Sigal.

6. On the ground state energy of the delta-function Fermi gas

NASA Astrophysics Data System (ADS)

Tracy, Craig A.; Widom, Harold

2016-10-01

The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

7. Ground state energy of a non-integer number of particles with δ attractive interactions

NASA Astrophysics Data System (ADS)

Brunet, Éric; Derrida, Bernard

2000-04-01

We show how to define and calculate the ground state energy of a system of quantum particles with δ attractive interactions when the number of particles n is non-integer. The question is relevant to obtain the probability distribution of the free energy of a directed polymer in a random medium. When one expands the ground state energy in powers of the interaction, all the coefficients of the perturbation series are polynomials in n, allowing to define the perturbation theory for non-integer n. We develop a procedure to calculate all the cumulants of the free energy of the directed polymer and we give explicit, although complicated, expressions of the first three cumulants.

8. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

2016-01-01

Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

9. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.

PubMed

Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S; Techert, Simone; Strocov, Vladimir N; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

2016-01-29

Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

10. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering

PubMed Central

Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S.; Techert, Simone; Strocov, Vladimir N.; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

2016-01-01

Thermally driven chemistry as well as materials’ functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future. PMID:26821751

11. Atoms and quantum dots with a large number of electrons: The ground-state energy

SciTech Connect

Kunz, Herve; Rueedi, Rico

2010-03-15

We compute the ground-state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a nonrelativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb potential. In the case of atoms (d=3), the electrons are attracted by the nucleus via the Coulomb potential. In the case of quantum dots (d=2), the electrons are confined by an external potential, whose shape can be varied. We show that the dominant terms of the ground-state energy are those given by a semiclassical Hartree-exchange energy, whose N{yields}{infinity} limit corresponds to Thomas-Fermi theory. This semiclassical Hartree-exchange theory creates oscillations in the ground-state energy as a function of N. These oscillations reflect the dynamics of a classical particle moving in the presence of the Thomas-Fermi potential. The dynamics is regular for atoms and some dots, but in general in the case of dots, the motion contains a chaotic component. We compute the correlation effects. They appear at the order NlnN for atoms, in agreement with available data. For dots, they appear at the order N.

12. Ground-state energy of the electron liquid in ultrathin wires.

PubMed

Fogler, Michael M

2005-02-11

The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto exactly solvable models of mathematical physics. This approach becomes asymptotically exact in the limit of a small wire radius but remains numerically accurate even for modestly thin wires.

13. Ground state spin and excitation energies in half-filled Lieb lattices

NASA Astrophysics Data System (ADS)

Ţolea, M.; Niţǎ, M.

2016-10-01

We present detailed spectral calculations for small Lieb lattices having up to N =4 number of cells, in the regime of half-filling, an instance of particular relevance for the nanomagnetism of discrete systems such as quantum dot arrays, due to the degenerate levels at midspectrum. While for the Hubbard interaction model—and even number of sites—the ground state spin is given by the Lieb theorem, the inclusion of long-range interaction—or odd number of sites—makes the spin state not known a priori, which justifies our approach. We calculate also the excitation energies, which are of experimental importance, and find significant variation induced by the interaction potential. One obtains insights on the mechanisms involved that impose as ground state the Lieb state with lower spin rather than the Hund one with maximum spin for the degenerate levels, showing this in the first and second orders of the interaction potential for the smaller lattices. The analytical results agree with the numerical ones, which are performed by exact diagonalization calculations or by a combined mean-field and configuration interaction method. While the Lieb state is always lower in energy than the Hund state, for strong long-range interaction, when possible, another minimal spin state is imposed as ground state.

14. Accurate nonrelativistic ground-state energies of 3d transition metal atoms

SciTech Connect

Scemama, A.; Applencourt, T.; Giner, E.; Caffarel, M.

2014-12-28

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136, 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, |E{sub c}|.

15. Dissociation energy of the ground state of the CuH molecule

NASA Astrophysics Data System (ADS)

Rao, V. M.; Rao, M. L. P.; Rao, P. T.

1981-06-01

The dissociation energy of the ground state of the CuH molecule, which is observed in sun spots and in 19 Piscium, is evaluated by fitting the Hulburt-Hirschfelder function to the RKRV curve. The Hulburt-Hirschfelder potential is shown to reproduce the true curve more accurately than does the Lippincott function. The value obtained for the dissociation energy is 2.84 eV, while the values reported by Herzberg (1950) and Beckel et al. (1971) are less than 2.89 eV and 2.80 + or - 0.12 eV, respectively.

16. Ground-state energy of the interacting Bose gas in two dimensions: An explicit construction

SciTech Connect

Beane, Silas R.

2010-12-15

The isotropic scattering phase shift is calculated for nonrelativistic bosons interacting at low energies via an arbitrary finite-range potential in d space-time dimensions. Scattering on a (d-1)-dimensional torus is then considered, and the eigenvalue equation relating the energy levels on the torus to the scattering phase shift is derived. With this technology in hand, and focusing on the case of two spatial dimensions, a perturbative expansion is developed for the ground-state energy of N identical bosons which interact via an arbitrary finite-range potential in a finite area. The leading nonuniversal effects due to range corrections and three-body forces are included. It is then shown that the thermodynamic limit of the ground-state energy in a finite area can be taken in closed form to obtain the energy per particle in the low-density expansion by explicitly summing the parts of the finite-area energy that diverge with powers of N. The leading and subleading finite-size corrections to the thermodynamic limit equation of state are also computed. Closed-form results--some well known, others perhaps not--for two-dimensional lattice sums are included in an Appendix.

17. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

PubMed

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

18. Parisi Formula, Disorder Chaos and Fluctuation for the Ground State Energy in the Spherical Mixed p-Spin Models

NASA Astrophysics Data System (ADS)

Chen, Wei-Kuo; Sen, Arnab

2016-12-01

We show that the limiting ground state energy of the spherical mixed p-spin model can be identified as the infimum of certain variational problem. This complements the well-known Parisi formula for the limiting free energy in the spherical model. As an application, we obtain explicit formulas for the limiting ground state energy in the replica symmetry, one level of replica symmetry breaking and full replica symmetry breaking phases at zero temperature. In addition, our approach leads to new results on disorder chaos in spherical mixed even p-spin models. In particular, we prove that when there is no external field, the location of the ground state energy is chaotic under small perturbations of the disorder. We also establish that in the spherical mixed even p-spin model, the ground state energy superconcentrates in the absence of external field, while it obeys a central limit theorem if the external field is present.

19. Effects of a scattering center on the ground-state energy of quantum-dot lithium

NASA Astrophysics Data System (ADS)

Vatansever, Z. D.; Sakiroglu, S.; Sokmen, I.

2017-03-01

In this paper, the effects of a repulsive scattering center on the ground-state energy and spin properties of a three-electron parabolic quantum dot are investigated theoretically by means of configuration interaction method. Phase transition from a weakly correlated regime to a strongly correlated regime is examined from several strengths and positions of Gaussian impurity. Numerical results reveal that the transition from spin-1/2 to spin-3/2 state depends strongly on the location of the impurity which accordingly states the controllability of the spin polarization. Moreover, broken circular symmetry results in more pronounced electronic charge localization.

20. Two-loop self-energy for the ground state of medium-Z hydrogenlike ions

SciTech Connect

Yerokhin, V. A.

2009-10-15

The two-loop self-energy correction to the ground-state Lamb shift is calculated for hydrogenlike ions with the nuclear charge Z=10-30 without any expansion in the binding field of the nucleus. A calculational technique is reported for treatment of Feynman diagrams in the mixed coordinate-momentum representation, which yields significant improvement in numerical accuracy as compared to previous results. An extrapolation of the all-order numerical data yields a result for the higher-order remainder function for hydrogen. The previously reported disagreement between the all-order and the perturbative approaches is reduced to the marginal agreement.

1. The ground-state energy of the ± J sping glass. A comparison of various biologically motivated algorithms

NASA Astrophysics Data System (ADS)

Gropengiesser, Uwe

1995-06-01

We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.

2. An upper limit of ground-state energy fluctuations in nuclear masses

NASA Astrophysics Data System (ADS)

Hirsch, Jorge G.; Velázquez, Víctor; Frank, Alejandro; Barea, José; Van Isacker, Piet; Zuker, Andrés P.

2006-07-01

Shell model calculations are employed to estimate an upper limit of statistical fluctuations in the nuclear ground-state energies. In order to mimic the presence of quantum chaos associated with neutron resonances at energies between 6 and 10 MeV, calculations include random interactions in the upper shells. The upper bound for the energy fluctuations at mid-shell is shown to have the form σ(A)ap20 A-1.34 MeV. This estimate is consistent with the mass errors found in large-shell model calculations along the N=126 line, and with local mass error estimated using the Garvey-Kelson relations, all being smaller than 100 keV. It agrees in both size and functional form with the fluctuations deduced independently from second-order perturbation theory.

3. An upper limit to ground state energy fluctuations in nuclear masses

NASA Astrophysics Data System (ADS)

Hirsch, Jorge G.; Velázquez, Víctor; Frank, Alejandro; Barea, José; Van Isacker, Piet; Zuker, Andrés P.

2007-02-01

Shell model calculations are employed to estimate un upper limit of statistical fluctuations in the nuclear ground state energies. In order to mimic the presence of quantum chaos associated with neutron resonances at energies between 6 to 10 MeV, calculations include random interactions in the upper shells. The upper bound for the energy fluctuations at mid-shell is shown to have the form σ(A) ≈ 20A-1.34 MeV. This estimate is consistent with the mass errors found in large shell model calculations along the N=126 line, and with local mass error estimated using the Garvey-Kelson relations, all being smaller than 100 keV.

4. A ground-state-directed optimization scheme for the Kohn-Sham energy.

PubMed

Høst, Stinne; Jansík, Branislav; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Helgaker, Trygve

2008-09-21

Kohn-Sham density-functional calculations are used in many branches of science to obtain information about the electronic structure of molecular systems and materials. Unfortunately, the traditional method for optimizing the Kohn-Sham energy suffers from fundamental problems that may lead to divergence or, even worse, convergence to an energy saddle point rather than to the ground-state minimum--in particular, for the larger and more complicated electronic systems that are often studied by Kohn-Sham theory nowadays. We here present a novel method for Kohn-Sham energy minimization that does not suffer from the flaws of the conventional approach, combining reliability and efficiency with linear complexity. In particular, the proposed method converges by design to a minimum, avoiding the sometimes spurious solutions of the traditional method and bypassing the need to examine the structure of the provided solution.

5. An upper limit to ground state energy fluctuations in nuclear masses

SciTech Connect

Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Velazquez, Victor; Isacker, Piet van; Zuker, Andres P.

2007-02-12

Shell model calculations are employed to estimate un upper limit of statistical fluctuations in the nuclear ground state energies. In order to mimic the presence of quantum chaos associated with neutron resonances at energies between 6 to 10 MeV, calculations include random interactions in the upper shells. The upper bound for the energy fluctuations at mid-shell is shown to have the form {sigma}(A) {approx_equal} 20A-1.34 MeV. This estimate is consistent with the mass errors found in large shell model calculations along the N=126 line, and with local mass error estimated using the Garvey-Kelson relations, all being smaller than 100 keV.

6. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.

PubMed

de Oliveira-Filho, Antonio G S; Aoto, Yuri A; Ornellas, Fernando R

2011-07-28

Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol(-1). The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm(-1).

7. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

NASA Astrophysics Data System (ADS)

de Oliveira-Filho, Antonio G. S.; Aoto, Yuri A.; Ornellas, Fernando R.

2011-07-01

Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol-1. The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm-1.

8. Analytic variational calculation of the ground-state binding energy of hydrogen in intermediate and intense magnetic fields

NASA Technical Reports Server (NTRS)

Wilson, L. W.

1974-01-01

The present work investigates analytically the effect of an intermediate or intense magnetic field, such as probably exist in white dwarfs and near pulsars, on the binding energy of the hydrogen ground state. A wave-function 'prescription' is given for an analytic variational calculation of the binding energy. The calculation still gives a smooth transition between intermediate and intense fields. An explicit calculation of the ground-state binding energy as B goes to infinity is provided for the Yafet et al. (1956) trial function.

9. Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface.

PubMed

da Silva, Gabriel

2016-01-21

A potential energy surface is reported for isomerization and decomposition of gas-phase pyruvic acid (CH3C(O)C(O)OH) in its ground electronic state. Consistent with previous works, the lowest energy pathway for pyruvic acid decomposition is identified as decarboxylation to produce hydroxymethylcarbene (CH3COH), with overall barrier of 43 kcal mol(-1). This study discovers that pyruvic acid can also isomerize to the α-lactone form with a barrier of only 36 kcal mol(-1), from which CO elimination can occur at 49 kcal mol(-1) above pyruvic acid. An additional novel channel is identified for the tautomerisation of pyruvic acid to the enol form, via a double H-shift mechanism. The barrier for this process is 51 kcal mol(-1), which is around 20 kcal mol(-1) lower than the barrier for conventional keto-enol tautomerization via a 1,3-H shift transition state. Rate coefficients are calculated for pyruvic acid decomposition through RRKM theory/master equation simulations at 800-2000 K and 1 atm, showing good agreement with the available experimental data. The dissociation of vibrationally excited pyruvic acid produced through photoexcitation and subsequent internal conversion to the ground state is also modeled under tropospheric conditions and is seen to produce appreciable quantities of CO (∼1-4%) in addition to CH3COH via the dominant CO2 loss channel.

10. Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NH.

PubMed

Koput, Jacek

2015-06-30

The accurate ground-state potential energy function of imidogen, NH, has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to octuple-zeta quality. The importance of several effects, including electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, adiabatic, and nonadiabatic corrections were discussed. Along with the large one-particle basis set, all of these effects were found to be crucial to attain "spectroscopic" accuracy of the theoretical predictions of vibration-rotation energy levels of NH.

11. Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra.

PubMed

Tyuterev; Tashkun; Jensen; Barbe; Cours

1999-11-01

The effective ground state potential energy function of the ozone molecule near the C(2v) equilibrium configuration was obtained in a least-squares fit to the largest sample of experimental, high-resolution vibration-rotation data used for this purpose so far. The fitting is based on variational calculations carried out with the extended Morse Oscillator Rigid Bender Internal Dynamics model. The potential function is expanded in Morse-type functions of the stretching variables and in cosine of the bending angle. The present calculation produces results in significantly better agreement with experiment than previous determinations of the potential energy surface, and the energies predicted with the new surface are sufficiently accurate to be useful for the assignment of new high-resolution spectra. The rms (root-mean-square) deviation of the fit of rovibrational data up to J = 5 is 0.02 cm(-1). For the set of all 60 band centers of the (16)O(3) molecule included in the Atlas of Ozone Line Parameters, the rms deviation is 0.025 cm(-1), and for all band centers determined so far from high-resolution spectra, including those recently observed and assigned in Reims corresponding to highly excited stretching and bending vibrations (v(1) + v(2) + v(3) = 6), the rms deviation is 0.1 cm(-1). The "dark states" that produce resonance perturbations in the observed bands are described with experimental accuracy up to the (v(1)v(2)v(3)) = (080) state. Extrapolation tests demonstrate the predictive power of the potential function obtained: rotational extrapolation up to J = 10 for the 11 lowest vibrational states results in an rms deviation of 0.06cm(-1). Also, vibrational energies measured by low-resolution Raman spectroscopy (which were not included in the input data for the fit) are calculated within the experimental accuracy (rms = 1.6 cm(-1)) of the experimental values up to the dissociation limit. The statistical analysis suggests that the accuracy of the equilibrium

12. Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH-BrH

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Langhoff, Stephen R.

1986-01-01

Reliable experimental diople moments are available for the ground states of SeH and BrH whereas no values have been reported for GaH and AsH a recently reported experimental dipole moment for GeH of 1.24 + or -0.01 D has been seriously questioned, and a much lower value of, 0.1 + or - 0.05 D, suggested. In this work, we report accurate theoretical dipole moments, dipole derivatives, dissociation energies, and spectroscopic constants (tau(sub e), omega(sub e)) for the ground states of GaH through BrH.

13. Using Uncertainty Principle to Find the Ground-State Energy of the Helium and a Helium-like Hookean Atom

ERIC Educational Resources Information Center

Harbola, Varun

2011-01-01

In this paper, we accurately estimate the ground-state energy and the atomic radius of the helium atom and a helium-like Hookean atom by employing the uncertainty principle in conjunction with the variational approach. We show that with the use of the uncertainty principle, electrons are found to be spread over a radial region, giving an electron…

14. Ionization energies and term energies of the ground states 1s22s of lithium-like systems

NASA Astrophysics Data System (ADS)

Li, Jin-Ying; Wang, Zhi-Wen

2014-01-01

We extend the Hamiltonian method of the full-core plus correlation (FCPC) by minimizing the expectation value to calculate the non-relativistic energies and the wave functions of 1s22s states for the lithium-like systems from Z = 41 to 50. The mass-polarization and the relativistic corrections including the kinetic-energy correction, the Darwin term, the electron—electron contact term, and the orbit—orbit interaction are calculated perturbatively as first-order correction. The contribution from quantum electrodynamic (QED) is also explored by using the effective nuclear charge formula. The ionization potential and term energies of the ground states 1s22s are derived and compared with other theoretical calculation results. It is shown that the FCPC methods are also effective for theoretical calculation of the ionic structure for high nuclear ion of lithium-like systems.

15. Face-dependent Auger neutralization and ground-state energy shift for He in front of Al surfaces

SciTech Connect

Wethekam, S.; Winter, H.; Valdes, Diego; Monreal, R. C.

2008-08-15

He atoms and ions with keV energies are scattered under grazing angles of incidence from Al(111), Al(100), and Al(110) surfaces. Fractions of surviving ions and normal energy gains of He{sup +} ions prior to neutralization, derived from shifts of angular distributions for incident atoms and ions, are compared to results from three-dimensional Monte Carlo simulations based on theoretically calculated Auger neutralization rates and He ground-state energy shifts. From the good agreement of experimental data with simulations, we conclude a detailed microscopic understanding for a model system of ion-surface interactions. Our work provides further evidence for the recently reported surface Miller index dependence for the neutralization of He{sup +} ions at metal surfaces. The study is extended to the face dependence of the He ground-state energy shift.

16. The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

PubMed

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

17. Rabi-coupled two-component Bose-Einstein condensates: Classification of the ground states, defects, and energy estimates

NASA Astrophysics Data System (ADS)

Aftalion, Amandine; Mason, Peter

2016-08-01

We classify the ground states and topological defects of two-component Bose-Einstein condensates under the effect of internal coherent Rabi coupling. We present numerical phase diagrams which show the boundaries between symmetry-breaking components and various vortex patterns (triangular, square, bound state between vortices). We estimate the Rabi energy in the Thomas-Fermi limit which allows us to have an analytical description of the point energy leading to the formation of the various vortex patterns.

18. Hylleraas-configuration-interaction nonrelativistic energies for the {sup 1}S ground states of the beryllium isoelectronic sequence

SciTech Connect

Sims, James S.; Hagstrom, Stanley A.

2014-06-14

In a previous work, Sims and Hagstrom [“Hylleraas-configuration-interaction study of the 1 {sup 1}S ground state of neutral beryllium,” Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the {sup 1}S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been extended to higher accuracy and, by simple scaling of the orbital exponents, to the entire Be 2 {sup 1}S isoelectronic sequence. The best nonrelativistic energies for Be, B{sup +}, and C{sup ++} obtained are −14.6673 5649 269, −24.3488 8446 36, and −36.5348 5236 25 hartree, respectively. Except for Be, all computed nonrelativistic energies are superior to the known reference energies for these states.

19. Ground state energy of an exciton in a spherical quantum dot in the presence of an external magnetic field

SciTech Connect

Jahan K, Luhluh Boda, Aalu; Chatterjee, Ashok

2015-05-15

The problem of an exciton trapped in a three dimensional Gaussian quantum dot is studied in the presence of an external magnetic field. A variational method is employed to obtain the ground state energy of the exciton as a function of the quantum dot size, the confinement strength and the magnetic field. It is also shown that the variation of the size of the exciton with the radius of the quantum dot.

20. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

PubMed

Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean-Philip; Mennucci, Benedetta

2016-08-09

A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.

1. Exponential vanishing of the ground-state gap of the quantum random energy model via adiabatic quantum computing

SciTech Connect

Adame, J.; Warzel, S.

2015-11-15

In this note, we use ideas of Farhi et al. [Int. J. Quantum. Inf. 6, 503 (2008) and Quantum Inf. Comput. 11, 840 (2011)] who link a lower bound on the run time of their quantum adiabatic search algorithm to an upper bound on the energy gap above the ground-state of the generators of this algorithm. We apply these ideas to the quantum random energy model (QREM). Our main result is a simple proof of the conjectured exponential vanishing of the energy gap of the QREM.

2. Separability of spin-orbit and correlation energies for the sixth-row main group hydride ground states

NASA Astrophysics Data System (ADS)

DiLabio, Gino A.; Christiansen, Phillip A.

1998-05-01

The spin-orbit energy contributions to the ground state potential energy curves for the main group hydrides, TIH through AtH are estimated by differencing multireference, single promotion, configuration interaction (MRS-CI) energies with and without the spin-orbit operator. The spin-orbit contributions are then summed into the energies determined at the λ-s MRSD-CI level (both single and double promotions). The agreement between the resultant curves and those obtained using intermediate coupling MRSD-CI is within 1.2 kcal/mol over a range of internuclear separations. This suggests that, contrary to previous arguments, spin-orbit coupling and correlation energies are very nearly separable for the main group hydride ground states. Furthermore, the computational effort expended by this separate evaluation is up to 12 times less than that for a comparable intermediate coupling CI. The analysis of some properties of these hydrides indicates that bond length shifts due to spin-orbit coupling are small (0.03 Å) while harmonic vibrational frequencies decrease by up to 9%. Dissociation energies are predicted to change considerably in the presence of the operator in agreement with previous findings.

3. Incremental expansions for the ground-state energy of the two-dimensional Hubbard model

SciTech Connect

Malek, J.; Flach, S.; Kladko, K.

1999-02-01

A generalization of Faddeev{close_quote}s approach of the three-body problem to the many-body problem leads to the method of increments. This method was recently applied to account for the ground-state properties of Hubbard-Peierls chains [J. Malek, K. Kladko, and S. Flach, JETP Lett. {bold 67}, 1052 (1998)]. Here we generalize this approach to two-dimensional square lattices and explicitly treat the incremental expansion up to third order. Comparing our numerical results with various other approaches (Monte Carlo, cumulant approaches) we show that incremental expansions are very efficient because good accuracy with these approaches is achieved treating lattice segments composed of eight sites only. {copyright} {ital 1999} {ital The American Physical Society}

4. Self-, N2-, O2-broadening coefficients and line parameters of HFC-32 for ν7 band and ground state transitions from infrared and microwave spectroscopy

NASA Astrophysics Data System (ADS)

Tasinato, Nicola; Turchetto, Arianna; Puzzarini, Cristina; Stoppa, Paolo; Pietropolli Charmet, Andrea; Giorgianni, Santi

2014-09-01

Hydrofluorocarbons have been used as replacement gases of chlorofluorocarbons, since the latter have been phased out by the Montreal Protocol due to their environmental hazardous ozone-depleting effects. This is also the case of difluoromethane (CH2F2, HFC-32), which nowadays is widely used in refrigerant mixtures together with CF3CH3, CF3CH2F, and CF3CHF2. Due to its commercial use, in the last years, the atmospheric concentration of HFC-32 has increased significantly. However, this molecule presents strong absorptions within the 8-12 μm atmospheric window, and hence it is a greenhouse gas which contributes to global warming. Although over the years several experimental and theoretical investigations dealt with the spectroscopic properties of CH2F2, up to now pressure broadening coefficients have never been determined. In the present work, the line-by-line parameters of CH2F2 are retrieved for either ground state or ν7 band transitions by means of microwave (MW) and infrared (IR) absorption spectroscopy, respectively. In particular, laboratory experiments are carried out on 9 pure rotational transitions of the ground state and 26 ro-vibrational transitions belonging to the ν7 band lying around 8.2 μm within the atmospheric region. Measurements are carried out at room temperature on self-perturbed CH2F2 as well as on CH2F2 perturbed by N2 and O2. The line shape analysis leads to the first determination of self-, N2-, O2-, and air-broadening coefficients, and also of line intensities (IR). Upon comparison, broadening coefficients of ground state transitions are larger than those of the ν7 band, and no clear dependence on the rotational quantum numbers can be reported. The obtained results represent basic information for the atmospheric modelling of this compound as well as for remote sensing applications.

5. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

6. Hartree-Fock and Roothaan-Hartree-Fock energies for the ground states of He through Xe

NASA Astrophysics Data System (ADS)

Bunge, Carlos F.; Barrientos, José A.; Bunge, Annik Vivier; Cogordan, J. A.

1992-10-01

We report a compilation of Roothaan-Hartree-Fock (RHF) wave functions for the ground states of He through Xe, with atomic orbitals expressed in terms of Slater-type functions. Slight increases in the size of the basis set with respect to those used in Clementi and Roetti's tables [At. Data Nucl. Data Tables 14, 177 (1974)] turn out to yield total energies to better than eight figures, reducing between 21 and 2770 times the energy errors in the above tables, and also improving over the previous numerical HF energies computed by Froese Fischer [-The Hartree-Fock Method for Atoms (Wiley, New York, 1977)]. We also report 10-digit numerical HF energies with different results for Cr, Cu, Nb, Mo, Ru, Rh, Pd, and Ag. 7. Effect of Rasbha spin-orbit interaction on the ground state energy of a hydrogenic D{sup 0} complex in a Gaussian quantum dot SciTech Connect Boda, Aalu Kumar, D. Sanjeev; Chatterjee, Ashok; Mukhopadhyay, Soma 2015-06-24 The ground state energy of a hydrogenic D{sup 0} complex trapped in a three-dimensional GaAs quantum dot with Gaussian confinement is calculated variationally incorporating the effect of Rashba spin-orbit interaction. The results are obtained as a function of the quantum dot size and the Rashba spin-orbit interaction. The results show that the Rashba interaction reduces the ground state energy of the system. 8. Ground state energy of the δ-Bose and Fermi gas at weak coupling from double extrapolation NASA Astrophysics Data System (ADS) Prolhac, Sylvain 2017-04-01 We consider the ground state energy of the Lieb–Liniger gas with δ interaction in the weak coupling regime γ \\to 0 . For bosons with repulsive interaction, previous studies gave the expansion {{e}\\text{B}}≤ft(γ \\right)≃ γ -4{γ3/2}/3π +≤ft(1/6-1/{π2}\\right){γ2} . Using a numerical solution of the Lieb–Liniger integral equation discretized with M points and finite strength γ of the interaction, we obtain very accurate numerics for the next orders after extrapolation on M and γ. The coefficient of {γ5/2} in the expansion is found to be approximately equal to -0.001 587 699 865 505 944 989 29 , accurate within all digits shown. This value is supported by a numerical solution of the Bethe equations with N particles, followed by extrapolation on N and γ. It was identified as ≤ft(3\\zeta (3)/8-1/2\\right)/{π3} by G Lang. The next two coefficients are also guessed from the numerics. For balanced spin 1/2 fermions with attractive interaction, the best result so far for the ground state energy has been {{e}\\text{F}}≤ft(γ \\right)≃ {π2}/12-γ /2+{γ2}/6 . An analogue double extrapolation scheme leads to the value -\\zeta (3)/{π4} for the coefficient of {γ3} . 9. Correlations of Energy Ratios for Collective Nuclear Bands NASA Astrophysics Data System (ADS) Zamfir, N. V.; Bucurescu, D.; Căta-Danil, G.; Ivaşcu, M.; Mărginean, N. 2009-01-01 It is shown that the Mallmann's energy correlations, introduced a long time ago for the ground state bands of the even-even nuclei are, in fact, universal. Various bands in all collective nuclei (even-even, odd-even, and odd-odd) obey the same systematics. This unique, universal behaviour indicates the same spin dependence of the energy of the levels and, consequently, a common structure of all collective bands. Based on the second-order anharmonic vibrator description, parameter-free recurrence relations between energy ratios are deduced. These relations can be used to predict levels of higher spins in various bands. 10. Correlations of Energy Ratios for Collective Nuclear Bands NASA Astrophysics Data System (ADS) Zamfir, N. V.; Bucurescu, D.; Căta-Danil, G.; Ivaşcu, M.; Mărginean, N. 2009-03-01 It is shown that the Mallmann's energy correlations, introduced a long time ago for the ground state bands of the even-even nuclei are, in fact, universal. Various bands in all collective nuclei (even-even, odd-even, and odd-odd) obey the same systematics. This unique, universal behaviour indicates the same spin dependence of the energy of the levels in all bands in all collective nuclei. Based on a second-order anharmonic vibrator description, parameter-free recurrence relations between energy ratios are deduced. These relations can be used to predict levels of higher spins in various bands. 11. Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory NASA Astrophysics Data System (ADS) Olsen, Thomas; Thygesen, Kristian S. 2014-05-01 We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent density-functional theory. The key ingredient is a renormalization scheme, which eliminates the divergence of the correlation hole characteristic of any local kernel. This new class of renormalized kernels gives a significantly better description of the short-range correlations in covalent bonds compared to the random phase approximation (RPA) and yields a fourfold improvement of RPA binding energies in both molecules and solids. We also consider examples of barrier heights in chemical reactions, molecular adsorption, and graphene interacting with metal surfaces, which are three examples where the RPA has been successful. In these cases, the renormalized kernel provides results that are of equal quality or even slightly better than the RPA, with a similar computational cost. 12. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2(+). PubMed Li, Y Q; Zhang, P Y; Han, K L 2015-03-28 A global many-body expansion potential energy surface is reported for the electronic ground state of CH2 (+) by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH(+)(X(1)Σ(+))+H((2)S)→C(+)((2)P)+H2(X(1)Σg (+)) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C(+)/H containing systems. 13. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number SciTech Connect Levy, Mel E-mail: mlevy@tulane.edu; Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W. E-mail: mlevy@tulane.edu 2014-05-14 Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations. 14. Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy NASA Astrophysics Data System (ADS) Kharchenko, V. F. 2016-11-01 Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states. 15. Double many-body expansion potential energy surface for ground state HSO2. PubMed Ballester, M Y; Varandas, A J C 2005-06-07 A global potential energy surface is reported for the ground electronic state of HSO2 by using the double many-body expansion (DMBE) method. It employs realistic DMBE functions previously reported from accurate ab initio calculations (in some cases, fine tuned to spectroscopic data) for the triatomic fragments, and four-body energy terms that were modelled by fitting novel ab initio FVCAS/AVTZ calculations for the tetratomic system. In some cases, FVCAS/AVDZ energies have been employed after being scaled to FVCAS/AVTZ ones. To assess the role of the dynamical correlation, exploratory single-point Rayleigh-Schrödinger perturbation calculations have also been conducted at one stationary point. All reported calculations are compared with previous ab initio results for the title system. The potential energy surface predicts HOSO to be the most stable configuration, in good agreement with other theoretical data available in the literature. In turn, the HSO2 isomer with H bonded to S is described as a local minimum, which is stable with respect to the H + SO2 dissociation asymptote. 16. Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology. PubMed Badri, Zahra; Foroutan-Nejad, Cina 2016-04-28 In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the first time. The ASE values obtained from our method show a meaningful correlation with the number of electrons contributing to the aromaticity. This theoretical link demonstrates that structural, electronic, and energetic criteria of aromaticity - ground-state aromaticity - belong to the same class and guarantees that they assess the same property as aromaticity. Theory suggests that interatomic exchange-correlation potential, obtained from the theory of Interacting Quantum Atoms (IQA), is linearly connected to the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) and the bond length through a first order approximation. Our study shows that the relationship between energy, structure and electron sharing marginally deviates from the ideal linear form expected from the first order approximation. The observed deviation from linearity was attributed to a different contribution of exchange-correlation to the bond energy for the σ- and π-frameworks. Finally, we proposed two-dimensional energy-structure-based aromaticity indices in analogy to the electron sharing indices of aromaticity. 17. Effects of low-lying excitations on ground-state energy and energy gap of the Sherrington-Kirkpatrick model in a transverse field NASA Astrophysics Data System (ADS) Koh, Yang Wei 2016-04-01 We present an extensive numerical study of the Sherrington-Kirkpatrick model in a transverse field. Recent numerical studies of quantum spin glasses have focused on exact diagonalization of the full Hamiltonian for small systems (≈20 spins). However, such exact numerical treatments are difficult to apply on larger systems. We propose making an approximation by using only a subspace of the full Hilbert space spanned by low-lying excitations consisting of one-spin-flipped and two-spin-flipped states. The approximation procedure is carried out within the theoretical framework of the Hartree-Fock approximation and configuration interaction. Although not exact, our approach allows us to study larger system sizes comparable to that achievable by state-of-the-art quantum Monte Carlo simulations. We calculate two quantities of interest due to recent advances in quantum annealing, the ground-state energy and the energy gap between the ground and first excited states. For the energy gap, we derive a formula that enables it to be calculated using just the ground-state wave function, thereby circumventing the need to diagonalize the Hamiltonian. We calculate the scalings of the energy gap and the leading correction to the extensive part of the ground-state energy with system size, which are difficult to obtain with current methods. 18. Microscopic energy correction to the ground states of some rare-earth nuclei SciTech Connect Allal, N.H.; Fellah, M. ) 1994-09-01 The total microscopic correction to the deformation energy of the rare-earth even-even nuclei is evaluated by a method that takes simultaneously into account the shell and pairing effects. The single-particle basis used is the Woods-Saxon potential. The results are in good agreement with experiments and represent an improvement as compared to the usual Strutinsky and BCS methods. 19. Nonadiabatic couplings in low-energy collisions of hydrogen ground-state atoms SciTech Connect Wolniewicz, L. 2003-10-01 The effect of nonadiabatic couplings on low-energy s-wave scattering of two hydrogen atoms is investigated. Coupling matrix elements are computed in a wide range of internuclear distances. The resulting scattering equations are numerically unstable and therefore are integrated only approximately. Computations are performed for H, D, and T atoms. The phase shifts in the zero velocity limit are inversely proportional to the nuclear reduced mass {delta}{sub 0}{approx_equal}0.392/{mu}. This leads to infinite scattering lengths. 20. Constructive approach to the ground-state energy of a hard-core square-well fermion system SciTech Connect Baker, G.A. Jr. 1984-09-01 I am looking at the old problem of the ground-state energy of quantum many-Fermion systems. My tools will be a version of perturbation theory. It is plain that the ordinary, low-density rearrangement can not be used directly to compute the saturation energy and density of a system for which the two-body potential has a strong repulsive core and an attractive portion beyond the core, because the path of continuation from low-density to saturation density passes through the two-phase (vacuum, liquid) region. Likewise it is difficult to supply an expansion directly in lambda for fixed rho (density) because of the difficulty of the strong repulsive core and the tediousness of the calculations. My approach here is to expand the energy in a double series in k/sub F/, the Fermi momentum, and lambda, the strength of the attractive part of the potential. The plan is then to sum up, by the Pade method or a generalization of it, the k/sub F/ expansions of the coefficients of each power of lambda into a function of k/sub F/. The coefficient of lambda/sup 0/ is just the repulsive-core energy itself. 1. An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules. PubMed Li, Shuhua; Li, Wei; Fang, Tao 2005-05-18 An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules at the Hartree-Fock (HF) and post-HF levels is described. The physical foundation of this approach is attributed to the "quantum locality" of the electron correlation energy and the HF total energy, which is revealed by a new energy decomposition analysis of the HF total energy proposed in this work. This approach is based on the molecular fractionation with conjugated caps (MFCC) scheme (Zhang, D. W.; Zhang, J. Z. H. J. Chem. Phys. 2003, 119, 3599), by which a macromolecule is partitioned into various capped fragments and conjugated caps formed by two adjacent caps. We find that the MFCC scheme, if corrected by the interaction between non-neighboring fragments, can be used to predict the total energy of large molecules only from energy calculations on a series of small subsystems. The approach, named as energy-corrected MFCC (EC-MFCC), computationally achieves linear scaling with the molecular size. Our test calculations on a broad range of medium- and large molecules demonstrate that this approach is able to reproduce the conventional HF and second-order Moller-Plesset perturbation theory (MP2) energies within a few millihartree in most cases. With the EC-MFCC optimization algorithm described in this work, we have obtained the optimized structures of long oligomers of trans-polyacetylene and BN nanotubes with up to about 400 atoms, which are beyond the reach of traditional computational methods. In addition, the EC-MFCC approach is also applied to estimate the heats of formation for a series of organic compounds. This approach provides an appealing approach alternative to the traditional additivity rules based on either bond or group contributions for the estimation of thermochemical properties. 2. Potential energy surfaces in atomic structure: The role of Coulomb correlation in the ground state of helium NASA Astrophysics Data System (ADS) Salas, L. D.; Arce, J. C. 2017-02-01 For the S states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances r1 and r2, and a conditional amplitude, which depends functionally on the interelectronic distance r12 and parametrically on r1 and r2. Applying the variational principle, we derive pseudoeigenvalue equations for these two amplitudes, which cast the internal Schrödinger equation in a form akin to the Born-Oppenheimer separation of nuclear and electronic degrees of freedom in molecules. The marginal equation involves an effective radial Hamiltonian, which contains a nonadiabatic potential energy surface that takes into account all interparticle correlations in an averaged way, and whose unique eigenvalue is the internal energy. At each point (r1,r2) , such surface is, in turn, the unique eigenvalue in the conditional equation. Employing the ground state of He as prototype, we show that the nonadiabatic potential energy surface affords a molecularlike interpretation of the structure of the atom, and aids in the analysis of energetic and spatial aspects of the Coulomb correlation, in particular correlation-induced symmetry breaking and quantum phase transition. 3. Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms NASA Technical Reports Server (NTRS) Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor) 2001-01-01 The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions. 4. Ground-state energy and entropy of the two-dimensional Edwards-Anderson spin-glass model with different bond distributions NASA Astrophysics Data System (ADS) Perez-Morelo, D. J.; Ramirez-Pastor, A. J.; Romá, F. 2012-02-01 We study the two-dimensional Edwards-Anderson spin-glass model using a parallel tempering Monte Carlo algorithm. The ground-state energy and entropy are calculated for different bond distributions. In particular, the entropy is obtained by using a thermodynamic integration technique and an appropriate reference state, which is determined with the method of high-temperature expansion. This strategy provides accurate values of this quantity for finite-size lattices. By extrapolating to the thermodynamic limit, the ground-state energy and entropy of the different versions of the spin-glass model are determined. 5. Confirmation using Monte Carlo ground-state energies of the instability of free planar films of liquid 4He at T=0 K NASA Astrophysics Data System (ADS) Szybisz, Leszek 1998-07-01 The stability of free slabs of liquid 4He at T=0 K is studied by examining ground-state energies computed with Monte Carlo techniques. A stability condition derived by imposing a positive areal isothermal compressibility is applied. It is shown that Monte Carlo data clearly indicate that all finite films are unstable supporting the finding of previous investigations based on the analysis of values obtained from self-consistent microscopic calculations. 6. Detecting ground-state degeneracy in many-body systems through qubit decoherence NASA Astrophysics Data System (ADS) Cui, Hai-Tao; Yi, Xue-Xi 2017-02-01 By coupling with a qubit, we demonstrate that qubit decoherence can unambiguously detect the occurrence of ground-state degeneracy in many-body systems. We first demonstrate universality using the two-band model. Consequently, several exemplifications, focused on topological condensed matter systems in one, two, and three dimensions, are presented to validate our proposal. The key point is that qubit decoherence varies significantly when energy bands touch each other at the Fermi surface. In addition, it can partially reflect the degeneracy inside the band. This feature implies that qubit decoherence can be used for reliable diagnosis of ground-state degeneracy. 7. On the ground state of metallic hydrogen NASA Technical Reports Server (NTRS) Chakravarty, S.; Ashcroft, N. W. 1978-01-01 A proposed liquid ground state of metallic hydrogen at zero temperature is explored and a variational upper bound to the ground state energy is calculated. The possibility that the metallic hydrogen is a liquid around the metastable point (rs = 1.64) cannot be ruled out. This conclusion crucially hinges on the contribution to the energy arising from the third order in the electron-proton interaction which is shown here to be more significant in the liquid phase than in crystals. 8. Application of the MP2/CA results in comparative studies of semi-empirical ground-state energies of large atoms NASA Astrophysics Data System (ADS) Slupski, Romuald; Nowakowski, Krzysztof 2003-11-01 To study the usefulness of second-order Moller-Plesset (MP2) correlation energies for ground states of closed-shell atoms (referred to as MP2/CA energies) in estimations of the total correlation energies of larger closed-shell atoms, we have considered atoms and ions containing from 10 to 86 electrons. First, it is demonstrated that for N-electron systems, 10<=N<=18, the MP2/CA energies provide very good approximations to the very accurate estimates of atomic correlation energies by Chakravorty and Davidson. Next, for systems with 10<=N<=54 comparisons are made with the semiempirical energies obtained when using the models by Charkravorty and Clementi as well as by Clementi and Corongiu. Finally, for atoms with 10<=N<=86 the MP2/CA energies are employed for comparison with DFT energies recently obtained by Andrae et al. The MP2/CA results have proven to provide reasonable estimates to the total correlation energies in all the cases considered. 9. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +} SciTech Connect Li, Y. Q.; Zhang, P. Y.; Han, K. L. 2015-03-28 A global many-body expansion potential energy surface is reported for the electronic ground state of CH{sub 2}{sup +} by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH{sup +}(X{sup 1}Σ{sup +})+H({sup 2}S)→C{sup +}({sup 2}P)+H{sub 2}(X{sup 1}Σ{sub g}{sup +}) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C{sup +}/H containing systems. 10. Dependence of the ground-state transition energy versus optical pumping in GaAsSb/InGaAs/GaAs heterostructures SciTech Connect Morozov, S. V.; Kryzhkov, D. I. Aleshkin, V. Ya.; Yablonsky, A. N.; Krasilnik, Z. F.; Zvonkov, B. N.; Vikhrova, O. V. 2014-01-13 In this work, we report on the time-resolved photoluminescence studies of a double quantum well In{sub 0.2}Ga{sub 0.8}As/GaAs{sub 0.8}Sb{sub 0.2}/GaAs heterostructure which, in contrast to the GaAsSb/GaAs structures, is expected to provide effective confinement of electrons due to additional InGaAs layer. The studies at 4.2 K have revealed a complicated nonmonotonic dependence of the ground-state transition energy on the concentration of nonequilibrium charge carriers in the quantum well. The effect observed in this work is important in terms of creating sources of radiation, including stimulated emission, on the basis of InGaAs/GaAsSb/GaAs structures. 11. Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method. PubMed Sand, Andrew M; Mazziotti, David A 2013-06-28 Different sets of molecular orbitals and the rotations connecting them are of great significance in molecular electronic structure. Most electron correlation methods depend on a reference wave function that separates the orbitals into occupied and unoccupied spaces. Energies and properties from these methods depend upon rotations between the spaces. Some electronic structure methods, such as modified coupled electron pair approximations and the recently developed parametric two-electron reduced density matrix (2-RDM) methods [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], also depend upon rotations between occupied orbitals and rotations between unoccupied orbitals. In this paper, we explore the sensitivity of the ground-state energies from the parametric 2-RDM method to rotations within the occupied space and within the unoccupied space. We discuss the theoretical origin of the rotational dependence and provide computational examples at both equilibrium and non-equilibrium geometries. We also study the effect of these rotations on the size extensivity of the parametric 2-RDM method. Computations show that the orbital rotations have a small effect upon the parametric 2-RDM energies in comparison to the energy differences observed between methodologies such as coupled cluster and parametric 2-RDM. Furthermore, while the 2-RDM method is rigorously size extensive in a local molecular orbital basis set, calculations reveal negligible deviations in nonlocal molecular orbital basis sets such as those from canonical Hartree-Fock calculations. 12. Measurement of Charge Transfer Rate Coefficient Between Ground-State N(2+) Ion and He at Electron-Volt Energies NASA Technical Reports Server (NTRS) Fang, Z.; Kwong, Victor H. S. 1997-01-01 The charge transfer rate coefficient for the reaction N(2+)(2p(sup 2)P(sup 0)) + He yields products is measured by recording the time dependence of the N(2+) ions stored in an ion trap. A cylindrical radio-frequency ion trap was used to store N(2+) ions produced by laser ablation of a solid titanium nitride target. The decay of the ion signals was analyzed by single exponential least-squares fits to the data. The measured rate coefficient is 8.67(0.76) x 10(exp -11)sq cm/s. The N(2+) ions were at a mean energy of 2.7 eV while He gas was at room temperature, corresponding to an equivalent temperature of 3.9 x 10(exp 3) K. The measured value is in good agreement with a recent calculation. 13. Resonant Enhancement of Ground State H2+ Formation in Low Energy Charge Transfer between Protons and H2 NASA Astrophysics Data System (ADS) Andrianarijaona, V. M.; King, J. G.; Martin, M. F.; de Ruette, N.; Urbain, X. 2013-05-01 We investigated the charge transfer (CT) from an H2 or D2 target to various fast atomic/molecular ions for a wide span of collision energies in the laboratory frame (eV to keV). Vibrationally resolved cross sections have been obtained on a relative scale, by dissociative charge transfer of the product H2+ ions with potassium atoms, and 3-D imaging of the fragments. An absolute value of the total CT cross section has been inferred from the measured ratio of the CT yield for protons and H2+, combined with the recommended H2+ + H2 cross section (ORNL). Our results on the (H2, H+) system benchmark state-to-state calculations at 10eV and above (Phys. Rev. A 75 032703, 2007 and J. Phys. B 42, 105207 2009). In particular, they confirm the vibrational excitation mechanism responsible for the resonance at 50eV, characterized by a dominant population of the ground vibrational state of H2++. The spectra for the isotopic system (D2, H+) will be also presented along with the results of CT performed with H2++ and D2+ projectiles. Research supported by the Fund for Scientific Research - FNRS through IISN Grant No. 4.4504.10, and the National Science Foundation through Grant No. PHY-106887. 14. Charge Transfer Between Ground-State N(2+) and H2, N2, and CO at Electron-Volt Energies NASA Technical Reports Server (NTRS) Fang, Z.; Kwong, Victor H. S. 1997-01-01 The charge-transfer rate coefficients for reactions of N(2+)(2 S(sup 2)2p(sup 2)P(sup 0)) with H2, N2, and CO are measured using ion storage. A cylindrical rf ion trap was used to store N(2+) ions produced by laser ablation of a solid titanium nitride target. The rate coefficients were derived from the decay rate of the ion signal. The rate coefficients for the above three reactions are 3.38(0.35) x 10(exp -11)sq sm/s at T(sub equiv.)=2.9 x 10(exp 3) K, 2.10(0.18) x 10(exp -9)sq sm/s at T(sub equiv.) = 1.3 x 10(exp 4) K, and 3.37(0.29) x 10(exp -9)sq cm/s at T(sub equiv.) = 1.3 x 10(exp 4) K, respectively. No theoretical or other experimental values are available at this energy range. 15. Full dimensional potential energy surface for the ground state of H{sub 4}{sup +} system based on triatomic-in-molecules formalism SciTech Connect Sanz-Sanz, Cristina E-mail: cristina.sanz@gmail.com; Roncero, Octavio; Paniagua, Miguel; Aguado, Alfredo 2013-11-14 In this work, we present a global potential energy surface for the ground electronic state of the H{sub 4}{sup +} based on ab initio calculations. The final fit is based on triatomics-in-molecules (TRIM) approximation and it includes extra four-body terms for the better description of some discrepancies found on the TRIM model. The TRIM method itself allows a very accurate description of the asymptotic regions. The global fit uses more than 19 000 multireference configuration interaction ab initio points. The global potential energy surface has an overall root mean square error of 0.013 eV for energies up to 2 eV above the global minimum. This work presents an analysis of the stationary points, reactant and product channels, and crossing between the two lowest TRIM adiabatic states. It is as well included a brief description of the two first excited states of the TRIM matrix, concluding that TRIM method is a very good approximation not only for the ground state but also for at least two of the excited states of H{sub 4}{sup +} system. 16. Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel NASA Astrophysics Data System (ADS) Dixit, Anant; Ángyán, János G.; Rocca, Dario 2016-09-01 A new formalism was recently proposed to improve random phase approximation (RPA) correlation energies by including approximate exchange effects [B. Mussard et al., J. Chem. Theory Comput. 12, 2191 (2016)]. Within this framework, by keeping only the electron-hole contributions to the exchange kernel, two approximations can be obtained: An adiabatic connection analog of the second order screened exchange (AC-SOSEX) and an approximate electron-hole time-dependent Hartree-Fock (eh-TDHF). Here we show how this formalism is suitable for an efficient implementation within the plane-wave basis set. The response functions involved in the AC-SOSEX and eh-TDHF equations can indeed be compactly represented by an auxiliary basis set obtained from the diagonalization of an approximate dielectric matrix. Additionally, the explicit calculation of unoccupied states can be avoided by using density functional perturbation theory techniques and the matrix elements of dynamical response functions can be efficiently computed by applying the Lanczos algorithm. As shown by several applications to reaction energies and weakly bound dimers, the inclusion of the electron-hole kernel significantly improves the accuracy of ground-state correlation energies with respect to RPA and semi-local functionals. 17. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment SciTech Connect Gou, Dezhi; Kuang, Xiaoyu Gao, Yufeng; Huo, Dongming 2015-01-21 In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. 18. Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment NASA Astrophysics Data System (ADS) Gou, Dezhi; Kuang, Xiaoyu; Gao, Yufeng; Huo, Dongming 2015-01-01 In this paper, we systematically investigate the electronic structure for the 2Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. 19. Coulomb energy differences in analog rotational bands of f7/2-shell nuclei NASA Astrophysics Data System (ADS) Lenzi, S. M.; Mǎrginean, N.; Napoli, D. R.; Ur, C. A.; Zuker, A. P.; Axiotis, M.; Brandolini, F.; de Angelis, G.; Farnea, E.; Gadea, A.; Martínez-Pinedo, G.; Poves, A.; Sánchez-Solano, J. 2002-04-01 Recent experimental and shell model studies of isospin symmetry along the ground state rotational bands in the mirror nuclei 50Fe and 50Cr are presented. This is the heaviest T=1 mirror pair studied so far at high spin. It is shown that the Coulomb energy differences provide a good tool to probe the alignment mechanism at the backbending and that they also give information about the evolution of yrast radii as a function of the angular momentum. . 20. Numerical Evaluation of 2D Ground States NASA Astrophysics Data System (ADS) Kolkovska, Natalia 2016-02-01 A ground state is defined as the positive radial solution of the multidimensional nonlinear problem \\varepsilon propto k_ bot 1 - ξ with the function f being either f(u) =a|u|p-1u or f(u) =a|u|pu+b|u|2pu. The numerical evaluation of ground states is based on the shooting method applied to an equivalent dynamical system. A combination of fourth order Runge-Kutta method and Hermite extrapolation formula is applied to solving the resulting initial value problem. The efficiency of this procedure is demonstrated in the 1D case, where the maximal difference between the exact and numerical solution is ≈ 10-11 for a discretization step 0:00025. As a major application, we evaluate numerically the critical energy constant. This constant is defined as a functional of the ground state and is used in the study of the 2D Boussinesq equations. 1. High-energy tail of the linear momentum distribution in the ground state of hydrogen atoms or hydrogen-like ions NASA Astrophysics Data System (ADS) Oks, E. 2001-06-01 A long-standing dispute concerning the high-energy tail of the linear momentum distribution (HTMD) in the ground state of hydrogen atoms/hydrogen-like ions (GSHA) has been unresolved up to now. A possible resolution of the above dispute might be connected to the problem of the role of singular solutions of quantal equations, which is a fundamental problem in its own right. The paradigm is that, even allowing for finite nuclear sizes, singular solutions of the Dirac equation for the Coulomb problem should be rejected for nuclear charges Z < 1/α≈137. In this paper we break this paradigm. First, we derive a general condition for matching a regular interior solution with a singular exterior solution of the Dirac equation for arbitrary interior and exterior potentials. Then we find explicit forms of several classes of potentials that allow such a match. Finally, we show that, as an outcome, the HTMD for the GSHA acquires terms falling off much slower than the 1/p6-law prescribed by the previously adopted quantal result. Our results open up a unique way to test intimate details of the nuclear structure by performing atomic (rather than nuclear) experiments and calculations. 2. Coulomb Energy Differences in T = 1 Mirror Rotational Bands in 50Fe and 50Cr NASA Astrophysics Data System (ADS) Lenzi, S. M.; Mărginean, N.; Napoli, D. R.; Ur, C. A.; Zuker, A. P.; de Angelis, G.; Algora, A.; Axiotis, M.; Bazzacco, D.; Belcari, N.; Bentley, M. A.; Bizzeti, P. G.; Bizzeti-Sona, A.; Brandolini, F.; von Brentano, P.; Bucurescu, D.; Cameron, J. A.; Chandler, C.; de Poli, M.; Dewald, A.; Eberth, H.; Farnea, E.; Gadea, A.; Garces-Narro, J.; Gelletly, W.; Grawe, H.; Isocrate, R.; Joss, D. T.; Kalfas, C. A.; Klug, T.; Lampman, T.; Lunardi, S.; Martínez, T.; Martínez-Pinedo, G.; Menegazzo, R.; Nyberg, J.; Podolyak, Zs.; Poves, A.; Ribas, R. V.; Rossi Alvarez, C.; Rubio, B.; Sánchez-Solano, J.; Spolaore, P.; Steinhardt, T.; Thelen, O.; Tonev, D.; Vitturi, A.; von Oertzen, W.; Weiszflog, M. 2001-09-01 Gamma rays from the N = Z-2 nucleus 50Fe have been observed, establishing the rotational ground state band up to the state Jπ = 11+ at 6.994 MeV excitation energy. The experimental Coulomb energy differences, obtained by comparison with the isobaric analog states in its mirror 50Cr, confirm the qualitative interpretation of the backbending patterns in terms of successive alignments of proton and neutron pairs. A quantitative agreement with experiment has been achieved by exact shell model calculations, incorporating the differences in radii along the yrast bands, and properly renormalizing the Coulomb matrix elements in the pf model space. 3. Dzyaloshinsky-Moriya Interaction and the Ground State in S = 3/2 Perfect Kagome Lattice Antiferromagnet KCr3(OH)6(SO4)2 (Cr-Jarosite) Studied by X-Band and High-Frequency ESR NASA Astrophysics Data System (ADS) Okubo, Susumu; Nakata, Ryohei; Ikeda, Shohei; Takahashi, Naoki; Sakurai, Takahiro; Zhang, Wei-Min; Ohta, Hitoshi; Shimokawa, Tokuro; Sakai, Tôru; Okuta, Koji; Hara, Shigeo; Sato, Hirohiko 2017-02-01 A single-crystal S = 3/2 perfect kagome lattice antiferromagnet, KCr3(OH)6(SO4)2 (Cr-jarosite), has been studied by X-band and high-frequency electron spin resonance (ESR). The g-values perpendicular to the kagome plane (c-axis) and in the plane were determined to be gc = 1.9704 ± 0.0002 and gξ = 1.9720 ± 0.0003, respectively, by high-frequency ESR observed at 265 K. Antiferromagnetic resonances (AFMRs) with an antiferromagnetic gap of 120 GHz were observed at 1.9 K, which is below TN = 4.5 K. The analysis of AFMR modes using the conventional molecular field theory gave dp = 0.27 K and dz = 0.07 K, where dp and dz are in-plane and out-of-plane components of d vector of the Dzyaloshinsky-Moriya (DM) interaction, respectively. On the basis of these results and the exchange interaction of J = 6.15 K estimated by Okuta et al., the ground state of Cr-jarosite was discussed in connection with the Monte Carlo simulation results with classical Heisenberg spins on the kagome lattice by Elhajal et al. Finally, the angular dependence of the linewidth and lineshape observed at 296 K by X-band ESR showed the typical behavior of a two-dimensional Heisenberg antiferromagnet, suggesting the good two-dimensionality of Cr-jarosite. 4. Small and efficient basis sets for the evaluation of accurate interaction energies: aromatic molecule-argon ground-state intermolecular potentials and rovibrational states. PubMed Cybulski, Hubert; Baranowska-Łączkowska, Angelika; Henriksen, Christian; Fernández, Berta 2014-11-06 By evaluating a representative set of CCSD(T) ground state interaction energies for van der Waals dimers formed by aromatic molecules and the argon atom, we test the performance of the polarized basis sets of Sadlej et al. (J. Comput. Chem. 2005, 26, 145; Collect. Czech. Chem. Commun. 1988, 53, 1995) and the augmented polarization-consistent bases of Jensen (J. Chem. Phys. 2002, 117, 9234) in providing accurate intermolecular potentials for the benzene-, naphthalene-, and anthracene-argon complexes. The basis sets are extended by addition of midbond functions. As reference we consider CCSD(T) results obtained with Dunning's bases. For the benzene complex a systematic basis set study resulted in the selection of the (Z)Pol-33211 and the aug-pc-1-33321 bases to obtain the intermolecular potential energy surface. The interaction energy values and the shape of the CCSD(T)/(Z)Pol-33211 calculated potential are very close to the best available CCSD(T)/aug-cc-pVTZ-33211 potential with the former basis set being considerably smaller. The corresponding differences for the CCSD(T)/aug-pc-1-33321 potential are larger. In the case of the naphthalene-argon complex, following a similar study, we selected the (Z)Pol-3322 and aug-pc-1-333221 bases. The potentials show four symmetric absolute minima with energies of -483.2 cm(-1) for the (Z)Pol-3322 and -486.7 cm(-1) for the aug-pc-1-333221 basis set. To further check the performance of the selected basis sets, we evaluate intermolecular bound states of the complexes. The differences between calculated vibrational levels using the CCSD(T)/(Z)Pol-33211 and CCSD(T)/aug-cc-pVTZ-33211 benzene-argon potentials are small and for the lowest energy levels do not exceed 0.70 cm(-1). Such differences are substantially larger for the CCSD(T)/aug-pc-1-33321 calculated potential. For naphthalene-argon, bound state calculations demonstrate that the (Z)Pol-3322 and aug-pc-1-333221 potentials are of similar quality. The results show that these 5. Ground-state energy, density profiles, and momentum distribution of attractively interacting 1D Fermi gases with hard-wall boundaries: a Monte Carlo study NASA Astrophysics Data System (ADS) McKenney, J. R.; Shill, C. R.; Porter, W. J.; Drut, J. E. 2016-11-01 Motivated by the realization of hard-wall boundary conditions in experiments with ultracold atoms, we investigate the ground-state properties of spin-1/2 fermions with attractive interactions in a one-dimensional box. We use lattice Monte Carlo methods to determine essential quantities like the energy, which we compute as a function of coupling strength and particle number in the regime from few to many particles. Many-fermion systems bound by hard walls display non-trivial density profiles characterized by so-called Friedel oscillations (which are similar to those observed in harmonic traps). In non-interacting systems, the characteristic length scale of the oscillations is set by {(2{k}{{F}})}-1, where {k}{{F}} is the Fermi momentum, while repulsive interactions tend to generate Wigner-crystal oscillations of period {(4{k}{{F}})}-1. Based on the non-interacting result, we find a remarkably simple parametrization of the density profiles of the attractively interacting case, which we generalize to the one-body density matrix. While the total momentum is not a conserved quantity in the presence of hard walls, the magnitude of the momentum does provide a good quantum number. We are therefore able to provide a detailed characterization of the (quasi-)momentum distribution, which displays rather robust discontinuity at the Fermi surface. In addition, we determine the spatially varying on-site density-density correlation, which in turn yields Tan’s contact density and, upon integration, Tan’s contact. As is well known, the latter fully determines the short-range correlations and plays a crucial role in a multitude of equilibrium and non-equilibrium sum rules. 6. Energy band alignment at the nanoscale NASA Astrophysics Data System (ADS) Deuermeier, Jonas; Fortunato, Elvira; Martins, Rodrigo; Klein, Andreas 2017-01-01 The energy band alignments at interfaces often determine the electrical functionality of a device. Along with the size reduction into the nanoscale, functional coatings become thinner than a nanometer. With the traditional analysis of the energy band alignment by in situ photoelectron spectroscopy, a critical film thickness is needed to determine the valence band offset. By making use of the Auger parameter, it becomes possible to determine the energy band alignment to coatings, which are only a few Ångström thin. This is demonstrated with experimental data of Cu2O on different kinds of substrate materials. 7. An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces. PubMed Qu, Chen; Bowman, Joel M 2016-09-14 We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm(-1) and the barrier for the double-proton transfer on the PES is 2848 cm(-1), in good agreement with the directly-calculated ab initio value of 2853 cm(-1). The zero-point vibrational energy of 15 337 ± 7 cm(-1) is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm(-1), which is roughly twice the experimental value. The tunneling splittings of (DCOOH)2 and (DCOOD)2 from one to three mode calculations are, as expected, smaller than that for (HCOOH)2 and consistent with experiment. 8. Ground states of holographic superconductors SciTech Connect Gubser, Steven S.; Nellore, Abhinav 2009-11-15 We investigate the ground states of the Abelian Higgs model in AdS{sub 4} with various choices of parameters, and with no deformations in the ultraviolet other than a chemical potential for the electric charge under the Abelian gauge field. For W-shaped potentials with symmetry-breaking minima, an analysis of infrared asymptotics suggests that the ground state has emergent conformal symmetry in the infrared when the charge of the complex scalar is large enough. But when this charge is too small, the likeliest ground state has Lifshitz-like scaling in the infrared. For positive mass quadratic potentials, Lifshitz-like scaling is the only possible infrared behavior for constant nonzero values of the scalar. The approach to Lifshitz-like scaling is shown in many cases to be oscillatory. 9. Ground-state Dirac monopole SciTech Connect Ruokokoski, E.; Moettoenen, M. 2011-12-15 We show theoretically that a monopole defect, analogous to the Dirac magnetic monopole, may exist as the ground state of a dilute spin-1 Bose-Einstein condensate. The ground-state monopole is not attached to a single semi-infinite Dirac string but forms a point where the circulation of a single vortex line is reversed. Furthermore, the three-dimensional dynamics of this monopole defect is studied after the magnetic field pinning the monopole is removed and the emergence of antimonopoles is observed. Our scheme is realizable with the current experimental facilities. 10. Probing the tails of the ground-state energy distribution for the directed polymer in a random medium of dimension d=1,2,3 via a Monte Carlo procedure in the disorder. PubMed Monthus, Cécile; Garel, Thomas 2006-11-01 In order to probe with high precision the tails of the ground-state energy distribution of disordered spin systems, Körner, Katzgraber, and Hartmann have recently proposed an importance-sampling Monte Carlo Markov chain in the disorder. In this paper, we combine their Monte Carlo procedure in the disorder with exact transfer matrix calculations in each sample to measure the negative tail of ground-state energy distribution Pd(E0) for the directed polymer in a random medium of dimension d=1,2,3. In d=1, we check the validity of the algorithm by a direct comparison with the exact result, namely, the Tracy-Widom distribution. In dimensions d=2 and d=3, we measure the negative tail up to ten standard deviations, which correspond to probabilities of order Pd(E0) approximately 10(-22). Our results are in agreement with Zhang's argument, stating that the negative tail exponent eta(d) of the asymptotic behavior lnPd(E0) approximately -|E0|eta(d) as E0-->-infinity is directly related to the fluctuation exponent theta(d) [which governs the fluctuations DeltaE0(L) approximately Ltheta(d) of the ground-state energy E0 for polymers of length L] via the simple formula eta(d)=1/[1-theta(d)]. Throughout the paper, we comment on the similarities and differences with spin glasses. 11. Ground state structures in ferrofluid monolayers. PubMed Prokopieva, Taisia A; Danilov, Victor A; Kantorovich, Sofia S; Holm, Christian 2009-09-01 A combination of analytical calculations and Monte Carlo simulations is used to find the ground state structures in monodisperse ferrofluid monolayers. Taking into account the magnetic dipole-dipole interaction between all particles in the system we observe different topological structures that are likely to exist at low temperatures. The most energetically favored structures we find are rings, embedded rings, and rings side by side, and we are able to derive analytical expressions for the total energy of these structures. A detailed analysis of embedded rings and rings side by side shows that the interring interactions are negligible. We furthermore find that a single ideal ring is the ground state structure for a ferrofluid monolayer. We compared our theoretical predictions to the results of simulated annealing data and found them to be in excellent agreement. 12. Ground state searches in fcc intermetallics SciTech Connect Wolverton, C.; de Fontaine, D. ); Ceder, G. ); Dreysse, H. . Lab. de Physique du Solide) 1991-12-01 A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration. 13. Two different ground states in K-intercalated polyacenes NASA Astrophysics Data System (ADS) Phan, Quynh T. N.; Heguri, Satoshi; Tamura, Hiroyuki; Nakano, Takehito; Nozue, Yasuo; Tanigaki, Katsumi 2016-02-01 The electronic states of potassium- (K-) intercalated zigzag-type polycyclic aromatic (PLA) hydrocarbon [polyacene PLAs] Kx(PLAs ) are studied for a series of the four smallest molecules: naphthalene (NN), anthracene (AN), tetracene (TN), and pentacene (PN), focusing on their 1:1 stoichiometric phases. Clear experimental differences are identified between the first group [K1(NN ) and K1(AN ) ] and the second group [K1(TN ) and K1(PN ) ] by magnetic, vibrational, and optical measurements. The first group is categorized as a Mott insulator with an antiferromagnetic ground state with energy of ˜10 meV, whereas the second group is classified as a band insulator via dimer formation due to the spin Peierls instability. In the latter system, the first thermally accessible triplet states are located far apart from the singlet ground states and are not detected by electron spin-resonance spectroscopy until 300 K being very different from what is observed for the hole-doped PN reported earlier. The results give a new systematic understanding on the electronic states of electron-doped PLAs sensitive to the energetic balance among on-site Coulomb repulsion, bandwidth, and the Peierls instability. 14. Sequences of ground states and classification of frustration in odd-numbered antiferromagnetic rings NASA Astrophysics Data System (ADS) Florek, Wojciech; Antkowiak, Michał; Kamieniarz, Grzegorz 2016-12-01 The sequences of ground states in frustrated antiferromagnetic rings with odd number of local spins characterized by a single bond defect or by arbitrary uniform couplings to an additional spin located at the center are determined. The sequences provide firm constraints on the total ground-state quantum numbers, which are more stringent than those arising from the Lieb-Mattis theorem for bipartite quantum spin systems. Apart from their theoretical importance, they suggest the possibility of tailoring a given class of the molecular nanomagnets with desired ground-state properties by tuning the relevant couplings. In particular, they predict the spin S =1 /2 ground state for the centered rings composed of the half-integer spins with approximately uniform interactions. They confirm the applicability of the recent classification of spin frustration in both types of molecular nanomagnets. The classification is also discussed in the classical limit for the first class of the rings, providing a direct picture of frustration types. The Lieb-Mattis energy-level ordering and an analog of the Landé band, i.e., the energy spectra properties simplifying the characterization of the rings using the bulk magnetic or NMR measurements, are briefly discussed. 15. Eastern Band of Cherokee Strategic Energy Plan SciTech Connect Souther Carolina Institute of energy Studies-Robert Leitner 2009-01-30 The Eastern Band of Cherokee Indians was awarded a grant under the U.S. Department of Energy Tribal Energy Program (TEP) to develop a Tribal Strategic Energy Plan (SEP). The grant, awarded under the “First Steps” phase of the TEP, supported the development of a SEP that integrates with the Tribe’s plans for economic development, preservation of natural resources and the environment, and perpetuation of Tribal heritage and culture. The Tribe formed an Energy Committee consisting of members from various departments within the Tribal government. This committee, together with its consultant, the South Carolina Institute for Energy Studies, performed the following activities: • Develop the Tribe’s energy goals and objectives • Establish the Tribe’s current energy usage • Identify available renewable energy and energy efficiency options • Assess the available options versus the goals and objectives • Create an action plan for the selected options 16. Ground state degeneracy, energy barriers, and molecular dynamics evidence for two-dimensional disorder in black phosphorus and monochalcogenide monolayers at finite temperature NASA Astrophysics Data System (ADS) Mehboudi, Mehrshad; Barraza-Lopez, Salvador; Dorio, Alex M.; Zhu, Wenjuan; van der Zande, Arend; Churchill, Hugh O. H.; Pacheco-Sanjuan, Alejandro A.; Harriss, Edmund O.; Kumar, Pradeep Mono-layers of black phosphorus and other two dimensional materials such as mono-layers of SiSe, GeS, GeSe, GeTe, Sns, SnSe, and SnTe with a similar crystalline structure have a four-fold degenerate ground state that leads to two-dimensional disorder at finite temperature. Disorder happens when neighboring atoms gently re-accommodate bonds beyond a critical temperature. In this talk, the effect of atomic numbers on the transition temperature will be discussed. In addition Car-Parinello molecular dynamics calculations at temperatures 30, 300 and 1000 K were performed on supercells containing more than five hundred atoms and the results from these calculations confirm the transition onto a two-dimensional disordered structure past the critical temperature, which is close to room temperature for many of these compounds. References: M. Mehboudi, A.M. Dorio, W. Zhu, A. van der Zande, H.O.H. Churchill, A.A. Pacheco Sanjuan, E.O.H. Harris, P. Kumar, and S. Barraza-Lopez. arXiv:1510.09153. 17. Ferromagnetic Ground States in Face-Centered Cubic Hubbard Clusters PubMed Central Souza, T. X. R.; Macedo, C. A. 2016-01-01 In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site n showed an energy minimum for face-centered cubic structures. This energy minimum decreased in n with increasing coulombic interaction parameter U. We found that the ground state energy had a minimum at n = 0.6, when U = 3W, where W denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase. PMID:27583653 18. Deuteration Effect on the Nh/nd Stretch Band of the Jet-Cooled 7-AZAINDOLE and its Tautomeric Dimers: Relation to the Ground-State Double Proton-Transfer Reaction NASA Astrophysics Data System (ADS) Ishikawa, Haruki; Nakano, Takumi; Takashima, Tsukiko; Yabuguchi, Hiroki; Fuke, Kiyokazu 2013-06-01 In order to investigate the deuteration effect on the vibrational dynamics of the NH and/or ND stretch excited levels of the 7-azaindole (7-AI) normal dimer and its tautomeric dimer, we have carried out infrared spectroscopy of three isotopic species for each dimers; undeuterated one (NH-NH) and one or two hydrogen atom(s) of the NH groups is deuterated ones (NH-ND and ND-ND, respectively). It is found that the ND stretch band profiles of the NH-ND and ND-ND tautomeric dimers are very similar with each other. This result is very distinct from the result of the comparison of the NH stretch band profiles of the NH-NH and NH-ND dimers in our previous study. For a further discussion, we have examined the deuteration effect in the case of the 7-AI normal dimer. It is found that the NH stretch band profiles of the NH-NH and the NH-ND dimers and also the ND stretch band profiles of the NH-ND and the ND-ND dimers exhibit similar patterns, respectively. These facts indicates that the vibrational relaxation from the NH/ND stretch level of the normal dimer basically proceed within a monomer unit. The large deuteration effect of the NH stretch band profile observed previously is found to be characteristic of the tautomeric dimer. This behavior is related to a large anharmonicity of the potential energy surface originating from an existence of the double-proton transfer reaction barrier. H. Ishikawa, H. Yabuguchi, Y. Yamada, A. Fujihara, K. Fuke, J. Phys. Chem. A 114, 3199 (2010). 19. Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas NASA Astrophysics Data System (ADS) Diaz-Valdes, J.; Gutierrez, F. A.; Matamala, A. R.; Denton, C. D.; Vargas, P.; Valdes, J. E. 2007-01-01 In this work we have calculated the ground state energy of the hydrogen molecule, H2+, immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au <1 0 0> with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35 a.u. from the first atomic layer of the solid. 20. Ground-state structures of Hafnium clusters SciTech Connect Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng 2015-04-24 Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state. 1. Ground state of high-density matter NASA Technical Reports Server (NTRS) Copeland, ED; Kolb, Edward W.; Lee, Kimyeong 1988-01-01 It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector. 2. Variational calculation of ground-state energy of iron atoms and condensed matter in strong magnetic fields. [at neutron star surfaces NASA Technical Reports Server (NTRS) Flowers, E. G.; Ruderman, M. A.; Lee, J.-F.; Sutherland, P. G.; Hillebrandt, W.; Mueller, E. 1977-01-01 Variational calculations of the binding energies of iron atoms and condensed matter in strong magnetic fields (greater than 10 to the 12th gauss). These calculations include the electron exchange energy. The cohesive energy of the condensed matter, which is the difference between these two binding energies, is of interest in pulsar theories and in the description of the surfaces of neutron stars. It is found that the cohesive energy ranges from 2.6 keV to 8.0 keV. 3. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation. PubMed Isegawa, Miho; Truhlar, Donald G 2013-04-07 Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel 4. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation NASA Astrophysics Data System (ADS) Isegawa, Miho; Truhlar, Donald G. 2013-04-01 Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel 5. Globally accurate potential energy surface for the ground-state HCS(X2A′) and its use in reaction dynamics PubMed Central Song, Yu-Zhi; Zhang, Lu-Lu; Gao, Shou-Bao; Meng, Qing-Tian 2016-01-01 A globally accurate many-body expansion potential energy surface is reported for HCS(X2A′) by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pVQZ and aug-cc-pV5Z basis sets via extrapolation to the complete basis set limit. The topographical features of the present potential energy surface are examined in detail and is in good agreement with the raw ab initio results, as well as other theoretical results available in literatures. By utilizing the potential energy surface of HCS(X2A′), the dynamic studies of the C(3P) + SH(X2Π) → H(2S) + CS(X1∑+) reaction has been carried out using quasi-classical trajectory method. PMID:27898106 6. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2. PubMed Li, Yongqing; Yuan, Jiuchuang; Chen, Maodu; Ma, Fengcai; Sun, Mengtao 2013-07-15 An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system. A switching function formalism has been used to warrant the correct behavior at the H2(X1Σg+)+N(2D) and NH (X3Σ-)+H(2S) dissociation channels involving nitrogen in the ground N(4S) and first excited N(2D) states. The topographical features of the novel global potential energy surface are examined in detail, and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel surface can be using to treat well the Renner-Teller degeneracy of the 12A″ and 12A' states of NH 2. Such a work can both be recommended for dynamics studies of the N(2D)+H2 reaction and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen-containing systems. In turn, a test theoretical study of the reaction N(2D)+H2(X1Σg+)(ν=0,j=0)→NH (X3Σ-)+H(2S) has been carried out with the method of quantum wave packet on the new potential energy surface. Reaction probabilities, integral cross sections, and differential cross sections have been calculated. Threshold exists because of the energy barrier (68.5 meV) along the minimum energy path. On the curve of reaction probability for total angular momentum J = 0, there are two sharp peaks just above threshold. The value of integral cross section increases quickly from zero to maximum with the increase of collision energy, and then stays stable with small oscillations. The differential cross section result shows that the reaction is a typical forward and backward scatter in agreement with experimental measurement result. 7. The inverse thermal spin-orbit torque and the relation of the Dzyaloshinskii-Moriya interaction to ground-state energy currents. PubMed Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy 2016-08-10 Using the Kubo linear-response formalism we derive expressions to calculate the electronic contribution to the heat current generated by magnetization dynamics in ferromagnetic metals with broken inversion symmetry and spin-orbit interaction (SOI). The effect of producing heat currents by magnetization dynamics constitutes the Onsager reciprocal of the thermal spin-orbit torque (TSOT), i.e. the generation of torques on the magnetization due to temperature gradients. We find that the energy current driven by magnetization dynamics contains a contribution from the Dzyaloshinskii-Moriya interaction (DMI), which needs to be subtracted from the Kubo linear response of the energy current in order to extract the heat current. We show that the expressions of the DMI coefficient can be derived elegantly from the DMI energy current. Guided by formal analogies between the Berry phase theory of DMI on the one hand and the modern theory of orbital magnetization on the other hand we are led to an interpretation of the latter in terms of energy currents as well. Based on ab initio calculations we investigate the electronic contribution to the heat current driven by magnetization dynamics in Mn/W(0 0 1) magnetic bilayers. We predict that fast domain walls drive strong heat currents. 8. The inverse thermal spin-orbit torque and the relation of the Dzyaloshinskii-Moriya interaction to ground-state energy currents NASA Astrophysics Data System (ADS) Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy 2016-08-01 Using the Kubo linear-response formalism we derive expressions to calculate the electronic contribution to the heat current generated by magnetization dynamics in ferromagnetic metals with broken inversion symmetry and spin-orbit interaction (SOI). The effect of producing heat currents by magnetization dynamics constitutes the Onsager reciprocal of the thermal spin-orbit torque (TSOT), i.e. the generation of torques on the magnetization due to temperature gradients. We find that the energy current driven by magnetization dynamics contains a contribution from the Dzyaloshinskii-Moriya interaction (DMI), which needs to be subtracted from the Kubo linear response of the energy current in order to extract the heat current. We show that the expressions of the DMI coefficient can be derived elegantly from the DMI energy current. Guided by formal analogies between the Berry phase theory of DMI on the one hand and the modern theory of orbital magnetization on the other hand we are led to an interpretation of the latter in terms of energy currents as well. Based on ab initio calculations we investigate the electronic contribution to the heat current driven by magnetization dynamics in Mn/W(0 0 1) magnetic bilayers. We predict that fast domain walls drive strong heat currents. 9. Rotational Spectrum of SO_3 and Theoretical Evidence for the Formation of Rotational Energy Level Clusters in its Vibrational Ground State NASA Astrophysics Data System (ADS) Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan; Jensen, Per 2014-06-01 The structure of the purely rotational spectrum of sulphur trioxide SO_3 is investigated using a new synthetic line list. The list combines line positions from an empirical model with line intensities determined, in the form of Einstein coefficients, from variationally computed ro-vibrational wavefunctions in conjunction with an ab initio dipole moment surface. The empirical model providing the line positions involves an effective, Watsonian-type rotational Hamiltonian with literature parameter values resulting from least-squares fittings to observed transition frequencies. The formation of so-called rotational energy clusters at high rotational excitation are investigated. The SO_3 molecule is planar at equilibrium and exhibits a unique type of rotational-energy clustering associated with unusual stabilization axes perpendicular to the S--O bonds. This behaviour is characterized theoretically in the J range from 100 through 250. The wavefunctions for these cluster states are analysed, and the results are compared to those of a classical analysis in terms of the rotational-energy-surface formalism. 10. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues NASA Astrophysics Data System (ADS) Holka, Filip; Szalay, Péter G.; Fremont, Julien; Rey, Michael; Peterson, Kirk A.; Tyuterev, Vladimir G. 2011-03-01 High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm-1 for LiH and ˜3 cm-1 for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ˜1 cm-1. These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH. 11. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues. PubMed Holka, Filip; Szalay, Péter G; Fremont, Julien; Rey, Michael; Peterson, Kirk A; Tyuterev, Vladimir G 2011-03-07 High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm(-1) for LiH and ∼3 cm(-1) for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ∼1 cm(-1). These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH. 12. A global ab initio potential energy surface for the X 2A' ground state of the Si + OH → SiO + H reaction NASA Astrophysics Data System (ADS) Dayou, Fabrice; Duflot, Denis; Rivero-Santamaría, Alejandro; Monnerville, Maurice 2013-11-01 We report the first global potential energy surface (PES) for the X 2A' ground electronic state of the Si(3P) + OH(X2Π) → SiO(X^1Σ _g^+) + H(2S) reaction. The PES is based on a large number of ab initio energies obtained from multireference configuration interaction calculations plus Davidson correction (MRCI+Q) using basis sets of quadruple zeta quality. Corrections were applied to the ab initio energies in the reactant channel allowing a proper description of long-range interactions between Si(3P) and OH(X2Π). An analytical representation of the global PES has been developed by means of the reproducing kernel Hilbert space method. The reaction is found barrierless. Two minima, corresponding to the SiOH and HSiO isomers, and six saddle points, among which the isomerization transition state, have been characterized on the PES. The vibrational spectra of the SiOH/HSiO radicals have been computed from second-order perturbation theory and quantum dynamics methods. The structural, energetic, and spectroscopic properties of the two isomers are in good agreement with experimental data and previous high quality calculations. 13. Ground state microstructure of a ferrofluid thin layer SciTech Connect Prokopieva, T. A.; Danilov, V. A.; Kantorovich, S. S. 2011-09-15 Using a fine weave of theoretical analysis and computer simulations, we found various aggregates of magnetic single-domain nanoparticles, which can form in a quasi-two-dimensional (q2D) ferrofluid layer at low temperatures. Our theoretical investigation allowed us to obtain exact expressions and their asymptotes for the energies of each configuration. Thus, for ferrofluid q2D layers it proved possible to identify the ground states as a function of the particle number, size, and other system parameters. Our suggested approach can be used for the investigation of ground state structures in systems with more complex interparticle interactions. 14. Ground-state charge transfer as a mechanism for surface-enhanced Raman scattering NASA Astrophysics Data System (ADS) Lippitsch, Max E. 1984-03-01 A model is presented for the contribution of ground-state charge transfer between a metal and adsorbate to surface-enhanced Raman scattering (SERS). It is shown that this contribution can be understood using the vibronic theory for calculating Raman intensities. The enhancement is due to vibronic coupling of the molecular ground state to the metal states, the coupling mechanism being a modulation of the ground-state charge-transfer energy by the molecular vibrations. An analysis of the coupling operator gives the selection rules for this process, which turn out to be dependent on the overall symmetry of the adsorbate-metal system, even if the charge transfer is small enough for the symmetry of the adsorbate to remain the same as that of the free molecule. It is shown that the model can yield predictions on the properties of SERS, e.g., specificity to adsorption geometry, appearance of forbidden bands, dependence on the applied potential, and dependence on the excitation wavelength. The predictions are in good agreement with experimental results. It is also deduced from this model that in many cases atomic-scale roughness is a prerequisite for the observation of SERS. A result on the magnitude of the enhancement can only be given in a crude approximation. Although in most cases an additional electromagnetic enhancement seems to be necessary to give an observable signal, this charge-transfer mechanism should be important in many SERS systems. 15. The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies. PubMed Kepp, Kasper P 2011-10-01 Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. 16. The wave function for the ground state of H NASA Astrophysics Data System (ADS) Fontenelle, Marcia T.; Gallas, Jason A. C.; Gallas, Marcia R. 1986-10-01 The ground-state energy of H(-) is investigated using a variational function proposed by Wu and Tsai (1985). Contrary to the conclusions of Wu and Tsai, it is found that the Wu and Tsai function produces results comparable with a previous calculation of Williamson (1942). Furthermore, the explicit formulas given in the present paper can easily be applied to the helium isoelectronic series. 17. On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals. PubMed Li, Chen; Yang, Weitao 2017-02-21 We provide a rigorous proof that the Hartree Fock energy, as a function of the fractional electron number, E(N), is piecewise concave. Moreover, for semi-local density functionals, we show that the piecewise convexity of the E(N) curve, as stated in the literature, is not generally true for all fractions. By an analysis based on exchange-only local density approximation and careful examination of the E(N) curve, we find for some systems, there exists a very small concave region, corresponding to adding a small fraction of electrons to the integer system, while the remaining E(N) curve is convex. Several numerical examples are provided as verification. Although the E(N) curve is not convex everywhere in these systems, the previous conclusions on the consequence of the delocalization error in the commonly used density functional approximations, in particular, the underestimation of ionization potential, and the overestimation of electron affinity, and other related issues, remain unchanged. This suggests that instead of using the term convexity, a modified and more rigorous description for the delocalization error is that the E(N) curve lies below the straight line segment across the neighboring integer points for these approximate functionals. 18. Ground states for nonuniform periodic Ising chains. PubMed Martínez-Garcilazo, J P; Ramírez, C 2015-04-01 We generalize Morita's works [J. Phys. A 7, 289 (1974); J. Phys. A 7, 1613 (1974)] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases. 19. Implementation of a fast analytic ground state potential energy surface for the N({sup 2}D)+H{sub 2} reaction. SciTech Connect Ho, T.-S.; Rabitz, H.; Aoiz, F. J.; Banares, L.; Vazquez, S. A.; Harding, L. B.; Chemistry; Princeton Univ.; Univ. Complutense 2003-08-08 A new implementation is presented for the potential energy surface (PES) of the 1{sup 2}A' state of the N({sup 2}D)+H{sub 2} system based on a set of 2715 ab initio points resulting from the multireference configuration interaction (MRCI) calculations. The implementation is carried out using the reproducing Kernel Hilbert Space interpolation method. Range parameters, via bond-order-like coordinates, are properly chosen to render a sufficiently short-range three-body interaction and a regularization procedure is invoked to yield a globally smooth PES. A fast algorithm, with the help of low-order spline reproducing kernels, is implemented for the computation of the PES and, particularly, its gradients, whose fast evaluation is essential for large scale quasi-classical trajectory calculations. It is found that the new PES can be evaluated more than ten times faster than that of an existing (old) PES based on a smaller number (1141) of data points resulting from the same MRCI calculations and a similar interpolation procedure. Although there is a general good correspondence between the two surfaces, the new PES is in much better agreement with the ab initio calculations, especially in key stationary point regions including the C{sub 2v} minimum, the C{sub 2v} transition state, and the N-H-H linear barrier. Moreover, the new PES is free of spurious small scale features. Analytic gradients are made available in the new PES code to further facilitate quasiclassical trajectory calculations, which have been performed and compared with the results based on the old surface. 20. Experimental evidence of resonant energy collisional transfers between argon 1s and 2p states and ground state H atoms by laser collisional induced fluorescence NASA Astrophysics Data System (ADS) Carbone, Emile; van Dijk, Jan; Kroesen, Gerrit 2015-04-01 In this paper, laser collisional induced fluorescence (LCIF) is used to probe resonant excitation transfers in an argon/hydrogen plasma resulting from heavy particle collisions. Different radiative transitions between the 1s and 2p states (in Paschen's notation) of argon are optically pumped by a nanosecond laser pulse. The spontaneous fluorescence and collisional responses of the argon and hydrogen systems are monitored by optical emission spectroscopy. A surfatron plasma source is used to generate an argon plasma with a few per cent hydrogen addition at pressures between 0.65 and 20 mbar. The electron density is measured independently by means of Thomson scattering. The overall response of the plasma due to optical pumping of argon is briefly discussed and an overview of the known heteronuclear excitation transfers in an argon/hydrogen plasma is given. The propagation of the shortcut in the Ar(1s) to H(n = 2) excitation transfer due to the optical pumping of the Ar(1s) states is seen in the atomic hydrogen LCIF responses. For the first time, we give direct experimental evidence of the existence of an efficient excitation transfer: Additionally, measurements are performed in order to estimate the resonant energy transfer between the resonant argon 1s states and hydrogen atoms: for which no previously measured cross sections could be found in the literature. These are extra quenching channels of argon 1s and 2p states that should be included in collisional-radiative modeling of argon-hydrogen discharges. The high repetition rate of the dye laser allows us to obtain a high sensitivity in the measurements. LCIF is shown to be a powerful tool for unraveling electron and also heavy particle excitation channels in situ in the plasma phase. The technique was previously developed for measuring electron or species densities locally in the plasma, but we show that it can be advantageously used to probe collisional transfers between very short-lived species which exist 1. Triplet (S = 1) Ground State Aminyl Diradical SciTech Connect Rajca, Andrzej; Shiraishi, Kouichi; Pink, Maren; Rajca, Suchada 2008-04-02 Aminyl diradical, which is stable in solution at low temperatures, is prepared. EPR spectra and SQUID magnetometry indicate that the diradical is planar and it possesses triplet ground state, with strong ferromagnetic coupling. 2. Ensemble Theory for Stealthy Hyperuniform Disordered Ground States NASA Astrophysics Data System (ADS) Torquato, S.; Zhang, G.; Stillinger, F. H. 2015-04-01 It has been shown numerically that systems of particles interacting with isotropic "stealthy" bounded long-ranged pair potentials (similar to Friedel oscillations) have classical ground states that are (counterintuitively) disordered, hyperuniform, and highly degenerate. Disordered hyperuniform systems have received attention recently because they are distinguishable exotic states of matter poised between a crystal and liquid that are endowed with novel thermodynamic and physical properties. The task of formulating an ensemble theory that yields analytical predictions for the structural characteristics and other properties of stealthy degenerate ground states in d -dimensional Euclidean space Rd is highly nontrivial because the dimensionality of the configuration space depends on the number density ρ and there is a multitude of ways of sampling the ground-state manifold, each with its own probability measure for finding a particular ground-state configuration. The purpose of this paper is to take some initial steps in this direction. Specifically, we derive general exact relations for thermodynamic properties (energy, pressure, and isothermal compressibility) that apply to any ground-state ensemble as a function of ρ in any d , and we show how disordered degenerate ground states arise as part of the ground-state manifold. We also derive exact integral conditions that both the pair correlation function g2(r ) and structure factor S (k ) must obey for any d . We then specialize our results to the canonical ensemble (in the zero-temperature limit) by exploiting an ansatz that stealthy states behave remarkably like "pseudo"-equilibrium hard-sphere systems in Fourier space. Our theoretical predictions for g2(r ) and S (k ) are in excellent agreement with computer simulations across the first three space dimensions. These results are used to obtain order metrics, local number variance, and nearest-neighbor functions across dimensions. We also derive accurate analytical 3. Multireference configuration interaction calculations for the F({sup 2}P)+HCl{yields}HF+Cl({sup 2}P) reaction: A correlation scaled ground state (1 {sup 2}A{sup '}) potential energy surface SciTech Connect Deskevich, Michael P.; Hayes, Michael Y.; Takahashi, Kaito; Skodje, Rex T.; Nesbitt, David J. 2006-06-14 This paper presents a new ground state (1 {sup 2}A{sup '}) electronic potential energy surface for the F({sup 2}P)+HCl{yields}HF+Cl({sup 2}P) reaction. The ab initio calculations are done at the multireference configuration interaction+Davidson correction (MRCI+Q) level of theory by complete basis set extrapolation of the aug-cc-pVnZ (n=2,3,4) energies. Due to low-lying charge transfer states in the transition state region, the molecular orbitals are obtained by six-state dynamically weighted multichannel self-consistent field methods. Additional perturbative refinement of the energies is achieved by implementing simple one-parameter correlation energy scaling to reproduce the experimental exothermicity ({delta}E=-33.06 kcal/mol) for the reaction. Ab initio points are fitted to an analytical function based on sum of two- and three-body contributions, yielding a rms deviation of <0.3 kcal/mol for all geometries below 10 kcal/mol above the barrier. Of particular relevance to nonadiabatic dynamics, the calculations show significant multireference character in the transition state region, which is located 3.8 kcal/mol with respect to F+HCl reactants and features a strongly bent F-H-Cl transition state geometry ({theta}{approx_equal}123.5 deg. ). Finally, the surface also exhibits two conical intersection seams that are energetically accessible at low collision energies. These seams arise naturally from allowed crossings in the C{sub {infinity}}{sub v} linear configuration that become avoided in C{sub s} bent configurations of both the reactant and product, and should be a hallmark of all X-H-Y atom transfer reaction dynamics between ({sup 2}P) halogen atoms. 4. Strangeness in the baryon ground states NASA Astrophysics Data System (ADS) Semke, A.; Lutz, M. F. M. 2012-10-01 We compute the strangeness content of the baryon octet and decuplet states based on an analysis of recent lattice simulations of the BMW, PACS, LHPC and HSC groups for the pion-mass dependence of the baryon masses. Our results rely on the relativistic chiral Lagrangian and large-Nc sum rule estimates of the counter terms relevant for the baryon masses at N3LO. A partial summation is implied by the use of physical baryon and meson masses in the one-loop contributions to the baryon self energies. A simultaneous description of the lattice results of the BMW, LHPC, PACS and HSC groups is achieved. From a global fit we determine the axial coupling constants F ≃ 0.45 and D ≃ 0.80 in agreement with their values extracted from semi-leptonic decays of the baryons. Moreover, various flavor symmetric limits of baron octet and decuplet masses as obtained by the QCDSF-UKQCD group are recovered. We predict the pion- and strangeness sigma terms and the pion-mass dependence of the octet and decuplet ground states at different strange quark masses. 5. Nuclear ground-state masses and deformations: FRDM(2012) SciTech Connect Moller, P.; Sierk, A. J.; Ichikawa, T.; Sagawa, H. 2016-03-25 Here, we tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A=339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient LL, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses. 6. Nuclear ground-state masses and deformations: FRDM(2012) DOE PAGES Moller, P.; Sierk, A. J.; Ichikawa, T.; ... 2016-03-25 Here, we tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A=339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensivemore » and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient LL, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses.« less 7. Nuclear ground-state masses and deformations: FRDM(2012) NASA Astrophysics Data System (ADS) Möller, P.; Sierk, A. J.; Ichikawa, T.; Sagawa, H. 2016-05-01 We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from 16O to A = 339. The calculations are based on the finite-range droplet macroscopic and the folded-Yukawa single-particle microscopic nuclear-structure models, which are completely specified. Relative to our FRDM(1992) mass table in Möller et al. (1995), the results are obtained in the same model, but with considerably improved treatment of deformation and fewer of the approximations that were necessary earlier, due to limitations in computer power. The more accurate execution of the model and the more extensive and more accurate experimental mass data base now available allow us to determine one additional macroscopic-model parameter, the density-symmetry coefficient L, which was not varied in the previous calculation, but set to zero. Because we now realize that the FRDM is inaccurate for some highly deformed shapes occurring in fission, because some effects are derived in terms of perturbations around a sphere, we only adjust its macroscopic parameters to ground-state masses. 8. Ground states of larger nuclei SciTech Connect Pieper, S.C.; Wiringa, R.B.; Pandharipande, V.R. 1995-08-01 The methods used for the few-body nuclei require operations on the complete spin-isospin vector; the size of this vector makes such methods impractical for nuclei with A > 8. During the last few years we developed cluster expansion methods that do not require operations on the complete vector. We use the same Hamiltonians as for the few-body nuclei and variational wave functions of form similar to the few-body wave functions. The cluster expansions are made for the noncentral parts of the wave functions and for the operators whose expectation values are being evaluated. The central pair correlations in the wave functions are treated exactly and this requires the evaluation of 3A-dimensional integrals which are done with Monte Carlo techniques. Most of our effort was on {sup 16}O, other p-shell nuclei, and {sup 40}Ca. In 1993 the Mathematics and Computer Science Division acquired a 128-processor IBM SP which has a theoretical peak speed of 16 Gigaflops (GFLOPS). We converted our program to run on this machine. Because of the large memory on each node of the SP, it was easy to convert the program to parallel form with very low communication overhead. Considerably more effort was needed to restructure the program from one oriented towards long vectors for the Cray computers at NERSC to one that makes efficient use of the cache of the RS6000 architecture. The SP made possible complete five-body cluster calculations of {sup 16}O for the first time; previously we could only do four-body cluster calculations. These calculations show that the expectation value of the two-body potential is converging less rapidly than we had thought, while that of the three-body potential is more rapidly convergent; the net result is no significant change to our predicted binding energy for {sup 16}O using the new Argonne v{sub 18} potential and the Urbana IX three-nucleon potential. This result is in good agreement with experiment. 9. Ground states for nonuniform periodic Ising chains NASA Astrophysics Data System (ADS) Martínez-Garcilazo, J. P.; Ramírez, C. 2015-04-01 We generalize Morita's works [J. Phys. A 7, 289 (1974), 10.1088/0305-4470/7/2/014; J. Phys. A 7, 1613 (1974), 10.1088/0305-4470/7/13/015] on ground states of Ising chains, for chains with a periodic structure and different spins, to any interaction order. The main assumption is translational invariance. The length of the irreducible blocks is a multiple of the period of the chain. If there is parity invariance, it restricts the length in general only in the diatomic case. There are degenerated states and under certain circumstances there could be nonregular ground states. We illustrate the results and give the ground state diagrams in several cases. 10. Influence of Lattice Vibration on the Ground State of Magnetopolaron in a Parabolic Quantum Dot NASA Astrophysics Data System (ADS) Eerdunchaolu; Xin, Wei; Zhao, Yuwei Influence of the lattice vibration on the properties of the magnetopolaron in the parabolic quantum dots (QDs) is studied by using the Huybrechts' linear combination operator and Lee-Low-Pines (LLP) transformation methods. The expressions for the vibration frequency and the ground-state energy of the magnetopolaron as functions of the confinement strength of the QDs, the magnetic field and temperature are derived under the strong and weak coupling, respectively. The results of the numerical calculations show that the changes of the vibration frequency and ground-state energy of the magnetopolaron with the confinement strength of the QDs, the magnetic field and temperature are different under different couplings. The vibration frequency and the ground-state energy of the weak-coupling magnetopolaron and the vibration frequency of the strong-coupling magnetopolaron will increase with increase of the confinement strength of the QDs and cyclotron frequency, the vibration frequency and ground-state energy of the strong-coupling magnetopolaron. However, the ground-state energy of the weak-coupling magnetopolaron will decrease with increase of the temperature. The dependence of the ground-state energy of the strong-coupling magnetopolaron on the confinement strength of the QDs and cyclotron frequency is strongly influenced by the temperature. The remarkable influence of the temperature on the ground-state energy of the magnetopolaron arises when the temperature is relatively higher. 11. Mimicking time evolution within a quantum ground state: Ground-state quantum computation, cloning, and teleportation SciTech Connect Mizel, Ari 2004-07-01 Ground-state quantum computers mimic quantum-mechanical time evolution within the amplitudes of a time-independent quantum state. We explore the principles that constrain this mimicking. A no-cloning argument is found to impose strong restrictions. It is shown, however, that there is flexibility that can be exploited using quantum teleportation methods to improve ground-state quantum computer design. 12. Efficient determination of alloy ground-state structures NASA Astrophysics Data System (ADS) Seko, Atsuto; Shitara, Kazuki; Tanaka, Isao 2014-11-01 We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate ground-state structures are obtained without any information regarding the energy. To generate the candidates, we employ the convex hull constructed from the correlation functions of all possible structures by using an efficient algorithm. This approach is applicable to not only simple lattices, but also complex lattices. First, we evaluate the convex hulls for binary alloys with four types of simple lattice. Then we discuss the structures on the vertices. To examine the accuracy of this approach, we perform a set of density functional theory calculations and the cluster expansion for the Ag-Au alloy and compare the formation energies of the vertex structures with those of all possible structures. As applications, the ground-state structures of the intermetallic compounds CuAu, CuAg, CuPd, AuAg, AuPd, AgPd, MoTa, MoW, and TaW are similarly evaluated. Finally, the energy distribution is obtained for different cation arrangements in the MgAl2O4 spinel, for which long-range interactions are essential for the accurate description of its energetics. 13. Achieving Higher Energies via Passively Driven X-band Structures NASA Astrophysics Data System (ADS) Sipahi, Taylan; Sipahi, Nihan; Milton, Stephen; Biedron, Sandra 2014-03-01 Due to their higher intrinsic shunt impedance X-band accelerating structures significant gradients with relatively modest input powers, and this can lead to more compact particle accelerators. At the Colorado State University Accelerator Laboratory (CSUAL) we would like to adapt this technology to our 1.3 GHz L-band accelerator system using a passively driven 11.7 GHz traveling wave X-band configuration that capitalizes on the high shunt impedances achievable in X-band accelerating structures in order to increase our overall beam energy in a manner that does not require investment in an expensive, custom, high-power X-band klystron system. Here we provide the design details of the X-band structures that will allow us to achieve our goal of reaching the maximum practical net potential across the X-band accelerating structure while driven solely by the beam from the L-band system. 14. Cavity optomechanics -- beyond the ground state NASA Astrophysics Data System (ADS) Meystre, Pierre 2011-05-01 The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR. 15. Energy bands and gaps near an impurity NASA Astrophysics Data System (ADS) Mihóková, E.; Schulman, L. S. 2016-10-01 It has been suggested that in the neighborhood of a certain kind of defect in a crystal there is a bend in the electronic band. We confirm that this is indeed possible using the Kronig-Penney model. Our calculations also have implications for photonic crystals. 16. Room temperature skyrmion ground state stabilized through interlayer exchange coupling SciTech Connect Chen, Gong Schmid, Andreas K.; Mascaraque, Arantzazu; N'Diaye, Alpha T. 2015-06-15 Possible magnetic skyrmion device applications motivate the search for structures that extend the stability of skyrmion spin textures to ambient temperature. Here, we demonstrate an experimental approach to stabilize a room temperature skyrmion ground state in chiral magnetic films via exchange coupling across non-magnetic spacer layers. Using spin polarized low-energy electron microscopy to measure all three Cartesian components of the magnetization vector, we image the spin textures in Fe/Ni films. We show how tuning the thickness of a copper spacer layer between chiral Fe/Ni films and perpendicularly magnetized Ni layers permits stabilization of a chiral stripe phase, a skyrmion phase, and a single domain phase. This strategy to stabilize skyrmion ground states can be extended to other magnetic thin film systems and may be useful for designing skyrmion based spintronics devices. 17. Simulation of the hydrogen ground state in stochastic electrodynamics NASA Astrophysics Data System (ADS) Nieuwenhuizen, Theo M.; Liska, Matthew T. P. 2015-10-01 Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy \\frac{1}{2}{{\\hslash }}ω in each mode, i.e., the zero-point Planck spectrum. While this classical theory explains many quantum phenomena related to harmonic oscillator problems, hard results on nonlinear systems are still lacking. In this work the hydrogen ground state is studied by numerically solving the Abraham-Lorentz equation in the dipole approximation. First the stochastic Gaussian field is represented by a sum over Gaussian frequency components, next the dynamics is solved numerically using OpenCL. The approach improves on work by Cole and Zou 2003 by treating the full 3d problem and reaching longer simulation times. The results are compared with a conjecture for the ground state phase space density. Though short time results suggest a trend towards confirmation, in all attempted modellings the atom ionises at longer times. 18. Alternative ground states enable pathway switching in biological electron transfer PubMed Central Abriata, Luciano A.; Álvarez-Paggi, Damián; Ledesma, Gabriela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H. 2012-01-01 Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. PMID:23054836 19. Alternative ground states enable pathway switching in biological electron transfer SciTech Connect Abriata, Luciano A.; Alvarez-Paggi, Damian; Ledesma, Gabirela N.; Blackburn, Ninian J.; Vila, Alejandro J.; Murgida, Daniel H. 2012-10-10 Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. In conclusion, these findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction. 20. Alternative ground states enable pathway switching in biological electron transfer. PubMed Abriata, Luciano A; Álvarez-Paggi, Damián; Ledesma, Gabriela N; Blackburn, Ninian J; Vila, Alejandro J; Murgida, Daniel H 2012-10-23 Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant Cu(A) redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronic wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. These findings suggest a unique role for alternative or "invisible" electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein-protein interactions and membrane potential may optimize and regulate electron-proton energy transduction. 1. Alternative ground states enable pathway switching in biological electron transfer DOE PAGES Abriata, Luciano A.; Alvarez-Paggi, Damian; Ledesma, Gabirela N.; ... 2012-10-10 Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronicmore » wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. In conclusion, these findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction.« less 2. Local reversibility and entanglement structure of many-body ground states NASA Astrophysics Data System (ADS) Kuwahara, Tomotaka; Arad, Itai; Amico, Luigi; Vedral, Vlatko 2017-03-01 The low-temperature physics of quantum many-body systems is largely governed by the structure of their ground states. Minimizing the energy of local interactions, ground states often reflect strong properties of locality such as the area law for entanglement entropy and the exponential decay of correlations between spatially separated observables. Here, we present a novel characterization of quantum states, which we call ‘local reversibility’. It characterizes the type of operations that are needed to reverse the action of a general disturbance on the state. We prove that unique ground states of gapped local Hamiltonian are locally reversible. This way, we identify new universal features of many-body ground states, which cannot be derived from the aforementioned properties. We use local reversibility to distinguish between states enjoying microscopic and macroscopic quantum phenomena. To demonstrate the potential of our approach, we prove specific properties of ground states, which are relevant both to critical and non-critical theories. 3. Off-diagonal long-range order (ODLRO) and ground state properties of liquid helium SciTech Connect Rodriguez-Gomez, J.R. 1983-01-01 An independent calculation of the condensate fraction and the ground state energy of liquid helium is given. The Froehlich ansatz for the second reduced density matrix in conjunction with the ODLORO hypothesis for liquid helium below the critical temperature is used. Froehlich's ansatz is shown to be consistent with numerical calculations of the ground state properties of liquid helium. The ground state energy was -5.10/sup 0/K, close to the experimental value. The condensate fraction turned out to be about 10% which is within the margin of error of recent neutron scattering experiments and agrees with other theoretical calculations. 4. Ground-state properties of hcp helium-4 on the basis of a cell model NASA Technical Reports Server (NTRS) Jacobi, N.; Zmuidzinas, J. S. 1977-01-01 A simple cell model is used to compute the ground-state energy and the volume-pressure relation for hcp He-4, in good agreement with experiments and with more sophisticated quantum mechanical calculations. 5. Speed of Markovian relaxation toward the ground state SciTech Connect Vogl, Malte; Schaller, Gernot; Brandes, Tobias 2010-01-15 For sufficiently low reservoir temperatures, it is known that open quantum systems subject to decoherent interactions with the reservoir relax toward their ground state in the weak coupling limit. Within the framework of quantum master equations, this is formalized by the Born-Markov-secular (BMS) approximation, where one obtains the system Gibbs state with the reservoir temperature as a stationary state. When the solution to some problem is encoded in the (isolated) ground state of a system Hamiltonian, decoherence can therefore be exploited for computation. The computational complexity is then given by the scaling of the relaxation time with the system size n. We study the relaxation behavior for local and nonlocal Hamiltonians that are coupled dissipatively with local and nonlocal operators to a bosonic bath in thermal equilibrium. We find that relaxation is generally more efficient when coherences of the density matrix in the system energy eigenbasis are taken into account. In addition, the relaxation speed strongly depends on the matrix elements of the coupling operators between initial state and ground state. We show that Dicke superradiance is a special case of our relaxation models and can thus be understood as a coherence-assisted relaxation speedup. 6. Ground state magnetic response of two coupled dodecahedra NASA Astrophysics Data System (ADS) Konstantinidis, N. P. 2016-01-01 The antiferromagnetic Heisenberg model on the dodecahedron possesses a number of ground state magnetization discontinuities in a field at the classical and quantum level, even though it lacks magnetic anisotropy. Here the model is considered for two dodecahedra coupled antiferromagnetically along one of their faces, as a first step to determine the magnetic response of collections of fullerene molecules. The magnetic response is determined from the competition among the intra-, interdodecahedral exchange and magnetic field energies. At the classical level the discontinuities of the isolated dodecahedron are renormalized by the interdodecahedral coupling, while new ones show up, with the maximum number of ground state discontinuities being six for a specific range of the coupling. In the full quantum limit where the individual spin magnitude s=\\frac{1}{2} , there are two ground state discontinuities originating in the single discontinuity of the isolated dodecahedron, and another one due to the intermolecular coupling, generating a total of three discontinuities which come one right after the other. These results show that the magnetic response of more than one dodecahedra interacting together is quite richer than the one of a single dodecahedron. 7. Ground state magnetic response of two coupled dodecahedra. PubMed Konstantinidis, N P 2016-01-13 The antiferromagnetic Heisenberg model on the dodecahedron possesses a number of ground state magnetization discontinuities in a field at the classical and quantum level, even though it lacks magnetic anisotropy. Here the model is considered for two dodecahedra coupled antiferromagnetically along one of their faces, as a first step to determine the magnetic response of collections of fullerene molecules. The magnetic response is determined from the competition among the intra-, interdodecahedral exchange and magnetic field energies. At the classical level the discontinuities of the isolated dodecahedron are renormalized by the interdodecahedral coupling, while new ones show up, with the maximum number of ground state discontinuities being six for a specific range of the coupling. In the full quantum limit where the individual spin magnitude [Formula: see text], there are two ground state discontinuities originating in the single discontinuity of the isolated dodecahedron, and another one due to the intermolecular coupling, generating a total of three discontinuities which come one right after the other. These results show that the magnetic response of more than one dodecahedra interacting together is quite richer than the one of a single dodecahedron. 8. Striped spin liquid crystal ground state instability of kagome antiferromagnets. PubMed Clark, Bryan K; Kinder, Jesse M; Neuscamman, Eric; Chan, Garnet Kin-Lic; Lawler, Michael J 2013-11-01 The Dirac spin liquid ground state of the spin 1/2 Heisenberg kagome antiferromagnet has potential instabilities. This has been suggested as the reason why it does not emerge as the ground state in large-scale numerical calculations. However, previous attempts to observe these instabilities have failed. We report on the discovery of a projected BCS state with lower energy than the projected Dirac spin liquid state which provides new insight into the stability of the ground state of the kagome antiferromagnet. The new state has three remarkable features. First, it breaks spatial symmetry in an unusual way that may leave spinons deconfined along one direction. Second, it breaks the U(1) gauge symmetry down to Z(2). Third, it has the spatial symmetry of a previously proposed "monopole" suggesting that it is an instability of the Dirac spin liquid. The state described herein also shares a remarkable similarity to the distortion of the kagome lattice observed at low Zn concentrations in Zn-paratacamite and in recently grown single crystals of volborthite suggesting it may already be realized in these materials. 9. Trapping cold ground state argon atoms. PubMed Edmunds, P D; Barker, P F 2014-10-31 We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1). 10. Electronic ground state of Ni2+ NASA Astrophysics Data System (ADS) Zamudio-Bayer, V.; Lindblad, R.; Bülow, C.; Leistner, G.; Terasaki, A.; v. Issendorff, B.; Lau, J. T. 2016-11-01 The 9/2 4Φ ground state of the Ni2+ diatomic molecular cation is determined experimentally from temperature and magnetic-field-dependent x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap, where an electronic and rotational temperature of 7.4 ±0.2 K was reached by buffer gas cooling of the molecular ion. The contribution of the spin dipole operator to the x-ray magnetic circular dichroism spin sum rule amounts to 7 Tz =0.17 ± 0.06 μB per atom, approximately 11% of the spin magnetic moment. We find that, in general, homonuclear diatomic molecular cations of 3d transition metals seem to adopt maximum spin magnetic moments in their electronic ground states. 11. Individual Atoms in their Quantum Ground State NASA Astrophysics Data System (ADS) Schwartz, Eyal; Sompet, Pimonpan; Fung, Yin Hsien; Andersen, Mikkel F. 2016-05-01 An ultimate control of pure quantum states is an excellent platform for various quantum science and engineering. In this work, we perform quantum manipulation of individual Rubidium atoms in a tightly focus optical tweezer in order to cool them into their vibrational ground state via Raman sideband cooling. Our experimental scheme involves a combination of Raman sideband transitions and optical pumping of the atoms that couples two magnetic field sublevels indifferent to magnetic noise thus providing a much longer atomic coherence time compared to previous cooling schemes. By installing most of the atoms in their ground state, we managed to achieve two-dimensional cooling on the way to create a full nil entropy quantum state of single atoms and single molecules. We acknowledge the Marsden Fund, CORE and DWC for their support. 12. Ground state properties of solid and liquid spin-aligned atomic hydrogen NASA Technical Reports Server (NTRS) Danilowicz, R. L.; Dugan, J. V., Jr.; Etters, R. D. 1976-01-01 Calculations of the ground state energy in the solid phase were performed with the aid of a variational approach. The Morse potential form of the atomic triple potential computed by Kolos and Wolniewicz (1965) was employed for the calculations. The ground state energies of both the liquid and solid phases of spin-aligned atomic hydrogen around the volume of the transition are presented in a graph. 13. Global Calculations of Ground-State Axial Shape Asymmetry of Nuclei SciTech Connect Moeller, Peter; Bengtsson, Ragnar; Carlsson, B. Gillis; Olivius, Peter; Ichikawa, Takatoshi 2006-10-20 Important insight into the symmetry properties of the nuclear ground-state (gs) shape is obtained from the characteristics of low-lying collective energy-level spectra. In the 1950s, experimental and theoretical studies showed that in the gs many nuclei are spheroidal in shape rather than spherical. Later, a hexadecapole component of the gs shape was identified. In the 1970-1995 time frame, a consensus that reflection symmetry of the gs shape was broken for some nuclei emerged. Here we present the first calculation across the nuclear chart of axial symmetry breaking in the nuclear gs. We show that we fulfill a necessary condition: Where we calculate axial symmetry breaking, characteristic gamma bands are observed experimentally. Moreover, we find that, for those nuclei where axial asymmetry is found, a systematic deviation between calculated and measured masses is removed. 14. The energy band structure of Si and Ge nanolayers NASA Astrophysics Data System (ADS) Wu, Xueke; Huang, Weiqi; Huang, Zhongmei; Qin, Chaojie; Tang, Yanlin 2016-12-01 First-principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) were carried out to investigate the energy band gap structure of Si and Ge nanofilms. Calculation results show that the band gaps of Si(111) and Ge(110) nanofilms are indirect structures and independent of film thickness, the band gaps of Si(110) and Ge(100) nanofilms could be transfered into the direct structure for nanofilm thickness of less than a certain value, and the band gaps of Si(100) and Ge(111) nanofilms are the direct structures in the present model thickness range (about 7 nm). Moreover, the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects. It will be a good way to obtain direct band gap emission in Si and Ge materials, and to develop Si and Ge laser on Si chip. 15. Tuning the Ground State Symmetry of Acetylenyl Radicals PubMed Central 2015-01-01 The lowest excited state of the acetylenyl radical, HCC, is a 2Π state, only 0.46 eV above the ground state, 2Σ+. The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, and with them the relative energetics of 2Π and 2Σ+ states. A strategy of varying ligand electronegativity, employed in a previous study on substituted carbynes, RC, was useful, but proved more difficult to apply for substituted acetylenyl radicals, RCC. However, π-donor/acceptor substitution is effective in modifying the state energies. We are able to design molecules with 2Π ground states (NaOCC, H2NCC (2A″), HCSi, FCSi, etc.) and vary the 2Σ+–2Π energy gap over a 4 eV range. We find an inconsistency between bond order and bond dissociation energy measures of the bond strength in the Si-containing molecules; we provide an explanation through an analysis of the relevant potential energy curves. PMID:27162981 16. Energy Bands and Thermoelectricity of Filled Skutterudite EuRu4As_{12} NASA Astrophysics Data System (ADS) Shankar, A.; Rai, D. P.; Sandeep; Khenata, R.; Thapa, R. K.; Mandal, P. K. 2016-11-01 Density functional theory-based calculations of the elastic and electronic properties with magnetic moments of the filled skutterudite EuRu4As_{12} have been performed in its ferromagnetic ground state. The full-potential linearized augmented plane wave (FP-LAPW) method has been used for the study presented here. The numerical values of the elastic parameters are estimated within the framework of the Voigt-Reuss-Hill approximations. The energy band structure calculation performed near the Fermi energy level shows the metallic nature of the material with a high value of Seebeck coefficient ( S). The presence of an exchange splitting of Eu-4 f states suggests their appreciable contribution toward the magnetic behavior. The analysis of the thermal transport properties confirms the result obtained from the electronic structure calculation with Seebeck coefficient of 118 μ{V/K} and the figure of merit ( ZT) value of 0.51, at room temperature. The estimated values of S and ZT indicate the possibility of the thermoelectric applications of the sample material. 17. Ground state of a resonantly interacting Bose gas SciTech Connect Diederix, J. M.; Heijst, T. C. F. van; Stoof, H. T. C. 2011-09-15 We show that a two-channel mean-field theory for a Bose gas near a Feshbach resonance allows for an analytic computation of the chemical potential, and therefore the universal constant {beta}, at unitarity. To improve on this mean-field theory, which physically neglects condensate depletion, we study a variational Jastrow ansatz for the ground-state wave function and use the hypernetted-chain approximation to minimize the energy for all positive values of the scattering length. We also show that other important physical quantities such as Tan's contact and the condensate fraction can be directly obtained from this approach. 18. Coherent structures in the ground state of the quantum Frenkel-Kontorova model SciTech Connect Berman, G.P.; Bulgakov, E.N. Kirensky Institute of Physics, Research Educational Center for Nonlinear Processes at Krasnoyarsk Technical University, Theoretical Department at Krasnoyarsk State University, 660036, Krasnoyarsk ); Campbell, D.K. ) 1994-03-15 We study the quantum ground state of the Frenkel-Kontorova model in the strongly nonlinear'' regime in which in the corresponding classical limit the coordinates of the atoms are distributed on Cantori.'' We identify (many) quasidegenerate configurations that contribute to the quantum ground state. When the characteristic quantum and classical energy scales are roughly equal (the intermediate'' quantum regime), we find, consistent with earlier numerical studies, that the standard map'' determining the coordinates in the classical ground state is renormalized to an effective sawtooth'' map, which determines the expectation values of the coordinates in the quantum ground state. We also discuss the dynamics of the model and estimate the characteristic time for various quantum tunneling effects. 19. Mapping the Copper energy band using the quantum well states NASA Astrophysics Data System (ADS) Wu, J.; Choi, J.; Owens, T.; Qiu, Z. Q.; Rotenberg, E.; Smith, N. V. 2006-03-01 Quantum well states (QWS) of copper electrons in Cu/Co/Cu(100) system are investigated using Angle Resolved Photoemission Electron Spectroscopy (ARPES). The samples were grown epitaxially at room temperature and measured in situ at beamlime 7 of the Advanced Light Source (ALS). Photoemission intensity oscillates with both the electron energy and the Cu film thickness. By counting the thickness oscillation periodicity at a given energy, we can determine the out-of-plane electron momentum without the need of the phase value in the phase accumulation model. This allows the experimental determination of the E-k relation (energy band) for the Cu film. We here report the Cu energy band determined in this way at different in-plane momentum. In addition, by fitting the oscillation as a function of the Cu thickness, we also determined the phase value of the quantization condition as a function of the energy and in-plane momentum. 20. Quantitative analysis on electric dipole energy in Rashba band splitting PubMed Central Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji 2015-01-01 We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime. PMID:26323493 1. Thermodynamic ground states of platinum metal nitrides SciTech Connect Aberg, D; Sadigh, B; Crowhurst, J; Goncharov, A 2007-10-09 We have systematically studied the thermodynamic stabilities of various phases of the nitrides of the platinum metal elements using density functional theory. We show that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in which the metal ions occupy simple tetragonal lattice sites, have lower formation enthalpies at ambient conditions than any previously proposed structures. The region of stability can extend up to 17 GPa for PtN{sub 2}. Furthermore, we show that according to calculations using the local density approximation, these new compounds are also thermodynamically stable at ambient pressure and thus may be the ground state phases for these materials. We further discuss the fact that the local density and generalized gradient approximations predict different values of the absolute formation enthalpies as well different relative stabilities between simple tetragonal and the pyrite or marcasite structures. 2. Universality of Mallmann correlations for nuclear band structures NASA Astrophysics Data System (ADS) Bucurescu, D.; Zamfir, N. V.; Cǎta-Danil, G.; Ivaşcu, M.; Mǎrginean, N. 2008-11-01 It is shown that the Mallmann's energy ratio correlations, first time proposed 50 years ago for the ground state bands of the even-even nuclei, are universal: all band structures in collective nuclei obey the same systematics. Based on a second order anharmonic vibrator description, parameter-free recurrence relations are proposed for Mallmann-type energy ratios, which can be used to extrapolate band structures to higher spin. 3. Universality of Mallmann correlations for nuclear band structures NASA Astrophysics Data System (ADS) Bucurescu, D.; Zamfir, N. V.; Căta-Danil, G.; Ivaşcu, M.; Mărginean, N. 2008-10-01 It is shown that the Mallmann's energy ratio correlations, for the first time observed for the ground state band of the even-even nuclei, are universal: various band structures in all collective nuclei obey the same systematics, and consequently the same spin dependence. Based on a second order anharmonic vibrator description, parameter-free recurrence relations between Mallmann-type energy ratios are deduced, which can be used to extrapolate bands to higher spin. 4. Propagation Energies Inferred from Deformation Bands in Sandstone NASA Astrophysics Data System (ADS) Schultz, R. A.; Soliva, R. 2011-12-01 The J-integral is used to calculate the band propagation energies Jband for pure and shear-enhanced compaction bands from four sandstones from around the world. The value obtained previously for the Valley of Fire (Utah) site assumed compactional offsets only across the bands; shearing offsets along these and shear-enhanced compaction bands (SECBs) from the Buckskin Gulch (Utah) and the recently reported Boncavaï quarry near Mornas (France) are consistent with trigonometrically obtained estimates calculated from band thickness and angle to the maximum compressive principal stress. Compactional offsets were calculated from porosity reductions from host rock to band. Cataclastic deformation bands from the Quartier de l'Etang quarry near Orange (France) were also analyzed for comparison with bands having smaller ratios of shear/compaction. Normal and shear stresses resolved across the bands at the time of their formation were estimated from stratigraphic overburden and friction coefficients for porous sandstones measured in the laboratory. Assuming that the SECBs may be characterized by small-scale yielding, so that Jband is equivalent to the strain energy release rate G, the values of Jband can be compared to the previous values. SECBs having strike-slip offsets from Valley of Fire have Jband = 11.1 kJ/m2, consistent with the previously reported range of GIc = 10-60 kJ/m2 calculated by using the J-integral approach by Rudnicki and Sternlof [2005]. Pure compaction bands (PCBs) from the same site have Jband = 5.5 kJ/m2, implying that less work is required to propagate PCBs than SECBs. The value of Jband for the Buckskin Gulch site, 60.5 kJ/m2, is consistent with the lower range of values for strain energy release rate obtained previously, GIc = 55-120 kJ/m2. Band propagation energy for SECBs from the Boncavaï quarry site, Jband = 16.4 kJ/m2, is comparable to that for similar structures from the Valley of Fire site. Cataclastic deformation bands at the Orange quarry 5. The calculation of band gap energy in zinc oxide films NASA Astrophysics Data System (ADS) Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said 2015-01-01 We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy. 6. Experimental study of energy harvesting in UHF band NASA Astrophysics Data System (ADS) Bernacki, Ł.; Gozdur, R.; Salamon, N. 2016-04-01 A huge progress of down-sizing technology together with trend of decreasing power consumption and, on the other hand, increasing efficiency of electronics give the opportunity to design and to implement the energy harvesters as main power sources. This paper refers to the energy that can be harvested from electromagnetic field in the unlicensed frequency bands. The paper contains description of the most popular techniques and transducers that can be applied in energy harvesting domain. The overview of current research and commercial solutions was performed for bands in ultra-high frequency range, which are unlicensed and where transmission is not limited by administrative arrangements. During the experiments with Powercast’s receiver, the same bands as sources of electromagnetic field were taken into account. This power source is used for conducting radio-communication process and excess energy could be used for powering the extra electronic circuits. The paper presents elaborated prototype of energy harvesting system and the measurements of power harvested in ultra-high frequency range. The evaluation of RF energy harvesters for powering ultra-low power (ULP) electronic devices was performed based on survey and results of the experiments. 7. Exact many-electron ground states on the diamond Hubbard chain NASA Astrophysics Data System (ADS) Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter 2008-03-01 Exact ground states of interacting electrons on the diamond Hubbard chain in a magnetic field are constructed which exhibit a wide range of properties such as flat-band ferromagnetism, correlation induced metallic, half-metallic, or insulating behavior [1]. The properties of these ground states can be tuned by changing the magnetic flux, local potentials, or electron density.The results show that the studied simple one-dimensional structure displays remarkably complex physical properties. The virtue of tuning different ground states through external parameters points to new possibilities for the design of electronic devices which can switch between insulating or conducting and nonmagnetic or (fully or partially spin polarized) ferromagnetic states, open new routes for the design of spin-valve devices and gate induced ferromagnetism. [1] Z. Gulacsi, A. Kampf, D. Vollhardt, Phys. Rev. Lett. 99, 026404(2007). 8. Ground-state correlations within a nonperturbative approach NASA Astrophysics Data System (ADS) De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, P. 2017-02-01 The contribution of the two-phonon configurations to the ground state of 4He and 16O is evaluated nonperturbatively using a Hartree-Fock basis within an equation-of-motion phonon method using a nucleon-nucleon optimized chiral potential. Convergence properties of energies and root-mean-square radii versus the harmonic oscillator frequency and space dimensions are investigated. The comparison with the second-order perturbation theory calculations shows that the higher-order terms have an appreciable repulsive effect and yield too-small binding energies and nuclear radii. It is argued that four-phonon configurations, through their strong coupling to two phonons, may provide most of the attractive contribution necessary for filling the gap between theoretical and experimental quantities. Possible strategies for accomplishing such a challenging task are discussed. 9. On the Stable Ground State of Mackinawite NASA Astrophysics Data System (ADS) Kwon, K.; Refson, K.; Sposito, G. 2009-12-01 Mackinawite is a layer type iron monosulfide (FeS) with stacked sheets of edge-sharing FeS4 tetrahedra. An important player in iron and sulfur cycles, mackinawite is one of the first-formed metastable iron sulfides in anoxic environments, transforming into greigite (Fe3S4) and pyrite (FeS2) minerals or elemental sulfur (S0) and iron (Fe0) depending on redox conditions. Mackinawite also affects the mobility and oxidation states of toxic metals such as As, Hg, and Se. The mineral, typically found as a nanoparticle, has been characterized experimentally. Its fundamental conducting and magnetic properties, however, are still controversial; e.g., whether mackinawite is metallic and whether it has magnetic order. Mackinawite is believed to be metallic and without magnetic ordering down at 4 K based on Mössbauer spectroscopy studies. We examined these two issues by applying plane-wave density functional theory (DFT) to FeS geometry optimization under different magnetic orderings. We found that antiferromagnetic ordering among the Fe atoms is the stable ground state of mackinawite. In this presentation, we shall discuss this result and how it relates to previous experimental work. 10. The ground state of molecular hydrogen NASA Astrophysics Data System (ADS) Jennings, D. E.; Brault, J. W. 1983-12-01 The v = 0-0 quadrupole spectrum of H2 has been recorded using a 0.005-cm-1 resolution Fourier transform spectrometer. The rotational lines S(1) through S(5) are observable in the spectra, in the region 587 to 1447 cm-1. The spectral position for S(0) was also obtained from its v = 1-0 ground-state combination difference. The high accuracy of the H2 measurements has permitted a determination of four rotational constants. These are (in cm-1) B0 = 59.33455(6); D0 = 0.045682(4); H0 = 4.854(12) × 10-5 L0 = -5.41(12) × 10-8. The hydrogen line positions will facilitate studies of structure and dynamics in astrophysical objects exhibiting infrared H2 spectra. The absolute accuracy of frequency calibration over wide spectral ranges was verified using 10-μm CO2 and 3.39-μm CH4 laser frequencies. Standard frequencies for 5-μm CO were found to be high by 12 MHz (3.9 × 10-4 cm-1). 11. Observation of mini-band formation in the ground and high-energy electronic states of super-lattice solar cells NASA Astrophysics Data System (ADS) Usuki, Takanori; Matsuochi, Kouki; Nakamura, Tsubasa; Toprasertpong, Kasidit; Fukuyama, Atsuhiko; Sugiyama, Masakazu; Nakano, Yoshiaki; Ikari, Tetsuo 2016-03-01 Multiple Quantum wells (MQWs) have been studied as one promising material for high-efficiency nextgeneration solar cells. However, a portion of photo-excited carriers recombine in MQWs, resulting in the degradation of cell performance. Super-lattice (SL) structures, where quantum states in neighboring quantum wells strongly couple with each other, have been proposed for the carrier collection improvement via the tunneling transport through mini-bands. Therefore, it is important to characterize mini-band formation in various types of SL structures. We examined p-i-n GaAs-based solar cells whose i layers contain 20 stacks of InGaAs/GaAsP MQW structures with 2.1-nm GaAsP barriers (thin-barrier cell), with 2.1-nm barriers and 3-nm GaAs interlayers in between GaAsP barriers and InGaAs wells (stepbarrier cell), and with 7.8-nm barriers (thick-barrier cell). We investigated the optical absorption spectra of the SL solar cells using piezoelectric photo-thermal (PPT) spectroscopy. In the thick-barrier cell, one exciton peak was observed near the absorption edge of MQWs. On the other hand, we confirmed a split of the exciton peak for the thin-barrier SL, suggesting the formation of mini-band. Moreover, in the step-barrier cell, the mini-band at the ground state disappears since thick GaAs interlayers isolate each quantum-well ground state and, instead, the mini-band formation of highenergy states could be observed. By estimating from the energy-level calculation, this is attributed to the mini-band formation of light-hole states. This can well explain the improvement of carrier collection efficiency (CCE) of the thinbarrier and the step-barrier cells compared with the thick-barrier cell. 12. Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3N structure. PubMed Nguyen, Manh Cuong; Hoang, Khang; Wang, Cai-Zhuang; Ho, Kai-Ming 2016-02-07 A stable ground state structure with cubic symmetry of Li3N (c-Li3N) is found by an ab initio initially symmetric random-generated crystal structure search method. Gibbs free energy, calculated within quasi-harmonic approximation, shows that c-Li3N is the ground state structure for a wide range of temperatures. The c-Li3N structure has a negative thermal expansion coefficient at temperatures lower than room temperature, mainly due to two transverse acoustic phonon modes. This c-Li3N phase is a semiconductor with an indirect band gap of 1.90 eV within hybrid density functional calculations. We also investigate the migration and energetics of native point defects in c-Li3N, including lithium and nitrogen vacancies, interstitials, and anti-site defects. Lithium interstitials are found to have a very low migration barrier (∼ 0.12 eV) and the lowest formation energy among all possible defects. The ionic conduction in c-Li3N is thus expected to occur via an interstitial mechanism, in contrast to that in the well-known α-Li3N phase which occurs via a vacancy mechanism. 13. Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3 N structure DOE PAGES Nguyen, Manh Cuong; Hoang, Khang; Wang, Cai-Zhuang; ... 2016-01-07 A stable ground state structure with cubic symmetry of Li3N (c-Li3N) is found by ab initio initially symmetric random-generated crystal structure search method. Gibbs free energy, calculated within quasi-harmonic approximation, shows that c-Li3N is the ground state structure for a wide range of temperature. The c-Li3N structure has a negative thermal expansion coefficient at temperatures lower than room temperature, due mainly to two transverse acoustic phonon modes. This c-Li3N phase is a semiconductor with an indirect band gap of 1.90 eV within hybrid density functional calculation. We also investigate the migration and energetics of native point defects in c-Li3N, includingmore » lithium and nitrogen vacancies, interstitials, and anti-site defects. Lithium interstitials are found to have a very low migration barrier (~0.12 eV) and the lowest formation energy among all possible defects. Thus, the ionic conduction in c-Li3N is expected to occur via an interstitial mechanism, in contrast to that in the well-known α-Li3N phase which occurs via a vacancy mechanism.« less 14. Photonic Band Gap resonators for high energy accelerators SciTech Connect Schultz, S.; Smith, D.R.; Kroll, N. | 1993-12-31 We have proposed that a new type of microwave resonator, based on Photonic Band Gap (PBG) structures, may be particularly useful for high energy accelerators. We provide an explanation of the PBG concept and present data which illustrate some of the special properties associated with such structures. Further evaluation of the utility of PBG resonators requires laboratory testing of model structures at cryogenic temperatures, and at high fields. We provide a brief discussion of our test program, which is currently in progress. 15. Charge transfer to ground-state ions produces free electrons NASA Astrophysics Data System (ADS) You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K. 2017-01-01 Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne-Kr mixed clusters. 16. Charge transfer to ground-state ions produces free electrons PubMed Central You, D.; Fukuzawa, H.; Sakakibara, Y.; Takanashi, T.; Ito, Y.; Maliyar, G. G.; Motomura, K.; Nagaya, K.; Nishiyama, T.; Asa, K.; Sato, Y.; Saito, N.; Oura, M.; Schöffler, M.; Kastirke, G.; Hergenhahn, U.; Stumpf, V.; Gokhberg, K.; Kuleff, A. I.; Cederbaum, L. S.; Ueda, K 2017-01-01 Inner-shell ionization of an isolated atom typically leads to Auger decay. In an environment, for example, a liquid or a van der Waals bonded system, this process will be modified, and becomes part of a complex cascade of relaxation steps. Understanding these steps is important, as they determine the production of slow electrons and singly charged radicals, the most abundant products in radiation chemistry. In this communication, we present experimental evidence for a so-far unobserved, but potentially very important step in such relaxation cascades: Multiply charged ionic states after Auger decay may partially be neutralized by electron transfer, simultaneously evoking the creation of a low-energy free electron (electron transfer-mediated decay). This process is effective even after Auger decay into the dicationic ground state. In our experiment, we observe the decay of Ne2+ produced after Ne 1s photoionization in Ne–Kr mixed clusters. PMID:28134238 17. LABS problem and ground state spin glasses system NASA Astrophysics Data System (ADS) Leukhin, A. N.; Bezrodnyi, V. I.; Kozlova, Yu. A. 2016-12-01 In our work we demonstrate the new results of an exhaustive search for optimal binary sequences with minimum peak sidelobe (MPS) up to length N=85. The design problem for law autocorrelation binary sequences (LABS) is a notoriously difficult computational problem which is numbered as the problem number 005 in CSPLib. In statistical physics LABS problem can be interrepted as the energy of N iteracting Ising spins. This is a Bernasconi model. Due to this connection to physics we refer a binary sequence as one-dimensional spin lattice. At this assumption optimal binary sequences by merit factor (MF) criteria are the ground-state spin system without disorder which exhibits a glassy regime. 18. Ground states of partially connected binary neural networks NASA Technical Reports Server (NTRS) Baram, Yoram 1990-01-01 Neural networks defined by outer products of vectors over (-1, 0, 1) are considered. Patterns over (-1, 0, 1) define by their outer products partially connected neural networks consisting of internally strongly connected, externally weakly connected subnetworks. Subpatterns over (-1, 1) define subnetworks, and their combinations that agree in the common bits define permissible words. It is shown that the permissible words are locally stable states of the network, provided that each of the subnetworks stores mutually orthogonal subwords, or, at most, two subwords. It is also shown that when each of the subnetworks stores two mutually orthogonal binary subwords at most, the permissible words, defined as the combinations of the subwords (one corresponding to each subnetwork), that agree in their common bits are the unique ground states of the associated energy function. 19. Calculation of electron scattering from the ground state of ytterbium SciTech Connect Bostock, Christopher J.; Fursa, Dmitry V.; Bray, Igor 2011-05-15 We report on the application of the convergent close-coupling method, in both relativistic and nonrelativistic formulations, to electron scattering from ytterbium. Angle-differential and integrated cross sections are presented for elastic scattering and excitation of the states (6s6p){sup 3}P{sub 0,1,2}, (6s6p){sup 1}P{sub 1}{sup o}, (6s7p){sup 1}P{sub 1}{sup o}, and (6s5d){sup 1}D{sub 2}{sup e} for a range of incident electron energies. We also present calculations of the total cross section, and angle-differential Stokes parameters for excitation of the (6s6p){sup 3}P{sub 1}{sup o} state from the ground state. A comparison is made with the relativistic distorted-wave method and experiments. 20. Universal crossover from ground-state to excited-state quantum criticality NASA Astrophysics Data System (ADS) Kang, Byungmin; Potter, Andrew C.; Vasseur, Romain 2017-01-01 We study the nonequilibrium properties of a nonergodic random quantum chain in which highly excited eigenstates exhibit critical properties usually associated with quantum critical ground states. The ground state and excited states of this system belong to different universality classes, characterized by infinite-randomness quantum critical behavior. Using strong-disorder renormalization group techniques, we show that the crossover between the zero and finite energy density regimes is universal. We analytically derive a flow equation describing the unitary dynamics of this isolated system at finite energy density from which we obtain universal scaling functions along the crossover. 1. The behavior of f-levels in hcp and bcc rare-earth elements in the ground state and XPS and BIS spectroscopy from density-functional theory. PubMed Jarlborg, T 2014-04-16 The electronic structures of rare-earth elements in the hexagonal close-packed structure and Europium in the body-centered cubic structure are calculated using density-functional theory (DFT). X-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromatic spectroscopy (BIS) simulations are made within DFT by implying that the f-electrons are excited by a large photon energy, either by removal from the occupied states in XPS or by addition to the unoccupied f-states in BIS. The results show sizable differences in the apparent position of the f-states compared to the f-band energy of the ground states. This result is fundamentally different from calculations assuming strong on-site correlation, since all the calculations are based on DFT. The spin-orbit coupling and multiplet splittings are not included, and the present simulation accounts for almost half of the difference between the f-level positions in the DFT ground states and the observed f-level positions. The electronic specific-heat at low T is compatible with the DFT ground state, where f-electrons often reside at the Fermi level. 2. Is the ground state of Yang-Mills theory Coulombic? SciTech Connect Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; McMullan, D.; Lutz, W. 2008-08-01 We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit. 3. On the ground state of Yang-Mills theory SciTech Connect Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G. 2011-08-15 Highlights: > The ground state overlap for sets of meson potential trial states is measured. > Non-uniform gluonic distributions are probed via Wilson loop operator. > The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap. 4. Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians NASA Astrophysics Data System (ADS) Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G. 2017-02-01 We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009), 10.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold. 5. Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians. PubMed Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G 2017-02-17 We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold. 6. A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates SciTech Connect Wang, Hanquan 2014-10-01 In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method. 7. Ground state of the universe in quantum cosmology NASA Astrophysics Data System (ADS) Gorobey, Natalia; Lukyanenko, Alexander 2016-01-01 We find a physical state of a closed universe with the minimal excitation of the universe expansion energy in quantum gravity. It is an analog of the vacuum state of the ordinary quantum field theory in the Minkowsky space, but in our approach an energy of space of a closed universe together with the energy of its matter content are minimized. This ground state is chosen among an enlarged set of physical states, compared with the ordinary covariant quantum gravity. In our approach, physical states are determined by weak constraints: quantum mechanical averages of gravitational constraint operators equal zero. As a result, they appear to be non-static in such a modification of quantum gravity. Quantum dynamics of the universe is described by Schrödinger equation with a cosmic time determined by weak gravitational constraints. In order to obtain the observed megascopic universe with the inflation stage just after its quantum beginning, a lot of the energy in the form of the inflaton scalar field condensate is prescribed to the initial state. Parameters of the initial state for a homogeneous model of the universe are calculated. 8. Measurement of InAsSb bandgap energy and InAs/InAsSb band edge positions using spectroscopic ellipsometry and photoluminescence spectroscopy SciTech Connect Webster, P. T.; Riordan, N. A.; Liu, S.; Zhang, Y.-H.; Johnson, S. R.; Steenbergen, E. H. 2015-12-28 The structural and optical properties of lattice-matched InAs{sub 0.911}Sb{sub 0.089} bulk layers and strain-balanced InAs/InAs{sub 1−x}Sb{sub x} (x ∼ 0.1–0.4) superlattices grown on (100)-oriented GaSb substrates by molecular beam epitaxy are examined using X-ray diffraction, spectroscopic ellipsometry, and temperature dependent photoluminescence spectroscopy. The photoluminescence and ellipsometry measurements determine the ground state bandgap energy and the X-ray diffraction measurements determine the layer thickness and mole fraction of the structures studied. Detailed modeling of the X-ray diffraction data is employed to quantify unintentional incorporation of approximately 1% Sb into the InAs layers of the superlattices. A Kronig-Penney model of the superlattice miniband structure is used to analyze the valence band offset between InAs and InAsSb, and hence the InAsSb band edge positions at each mole fraction. The resulting composition dependence of the bandgap energy and band edge positions of InAsSb are described using the bandgap bowing model; the respective low and room temperature bowing parameters for bulk InAsSb are 938 and 750 meV for the bandgap, 558 and 383 meV for the conduction band, and −380 and −367 meV for the valence band. 9. Ground state proton radioactivity from 121Pr: when was this exotic nuclear decay mode first discovered? PubMed Robinson, A P; Woods, P J; Seweryniak, D; Davids, C N; Carpenter, M P; Hecht, A A; Peterson, D; Sinha, S; Walters, W B; Zhu, S 2005-07-15 Ground-state proton radioactivity has been identified from 121Pr. A transition with a proton energy of E(p)=882(10) keV [Q(p)=900(10) keV] and half-life t(1/2)=10(+6)(-3) ms has been observed and is assigned to the decay of a highly prolate deformed 3/2(+) or 3/2(-) Nilsson state. The present result is found to be incompatible with a previously reported observation of ground-state proton radioactivity from 121Pr, which would have represented the discovery of this phenomenon. 10. Ground-state properties of third-row elements with nonlocal density functionals SciTech Connect Bagno, P.; Jepsen, O.; Gunnarsson, O. 1989-07-15 The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state. 11. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state NASA Astrophysics Data System (ADS) Borges, L. H. C.; Barone, F. A. 2016-02-01 Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. 12. Preparing ground States of quantum many-body systems on a quantum computer. PubMed Poulin, David; Wocjan, Pawel 2009-04-03 Preparing the ground state of a system of interacting classical particles is an NP-hard problem. Thus, there is in general no better algorithm to solve this problem than exhaustively going through all N configurations of the system to determine the one with lowest energy, requiring a running time proportional to N. A quantum computer, if it could be built, could solve this problem in time sqrt[N]. Here, we present a powerful extension of this result to the case of interacting quantum particles, demonstrating that a quantum computer can prepare the ground state of a quantum system as efficiently as it does for classical systems. 13. Simulation of the Hydrogen Ground State in Stochastic Electrodynamics-2: Inclusion of Relativistic Corrections NASA Astrophysics Data System (ADS) Nieuwenhuizen, Theodorus M.; Liska, Matthew T. P. 2015-10-01 In a recent paper the authors studied numerically the hydrogen ground state in stochastic electrodynamics (SED) within the the non-relativistic approximation. In quantum theory the leading non-relativistic corrections to the ground state energy dominate the Lamb shift related to the photon cloud that should cause the quantum-like behaviour of SED. The present work takes these corrections into account in the numerical modelling. It is found that they have little effect; the self-ionisation that occurs without them remains present. It is speculated that the point-charge approximation for the electron is the cause of the failure. 14. Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states SciTech Connect Chou, Chia-Chun 2015-11-15 The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems. 15. Uniqueness of Positive Ground State Solutions of the Logarithmic Schrödinger Equation NASA Astrophysics Data System (ADS) Troy, William C. 2016-12-01 We prove the uniqueness of positive ground state solutions of the problem { {{d2u}/{dr2}} + {{n-1}/{r}}{du/dr}} + u ln(|u|) = 0}, {u(r) > 0 forall r ≥ 0}, and {(u(r),u'(r)) to (0, 0)} as {r to ∞}. This equation is derived from the logarithmic Schrödinger equation {iψt = {Δ} ψ + u ln (|u|2)}, and also from the classical equation {{{partial u}/{partial t}} = {Δ} u +u (|u|^{p-1}) -u}. For each {n ≥ 1}, a positive ground state solution is { u0(r) = exp (-{r^2/4} + {n/2}), 0 ≤ r < ∞}. We combine {u0(r)} with energy estimates and associated Ricatti equation estimates to prove that, for each {n in [1, 9 ]}, {u0(r)} is the only positive ground state. We also investigate the stability of {u0(r)}. Several open problems are stated. 16. Non-periodic discrete Schrödinger equations: ground state solutions NASA Astrophysics Data System (ADS) Chen, Guanwei; Schechter, Martin 2016-06-01 In this paper, we study a class of non-periodic discrete Schrödinger equations with superlinear non-linearities at infinity. Under conditions weaker than those previously assumed, we obtain the existence of ground state solutions, i.e., non-trivial solutions with least possible energy. In addition, an example is given to illustrate our results. 17. Existence of ground state solutions to Dirac equations with vanishing potentials at infinity NASA Astrophysics Data System (ADS) Figueiredo, Giovany M.; Pimenta, Marcos T. O. 2017-01-01 In this work we study the existence of ground-state solutions of Dirac equations with potentials which are allowed to vanish at infinity. The approach is based on minimization of the energy functional over a generalized Nehari set. Some conditions on the potentials are given in order to overcome the lack of compactness. 18. Topology of the space of periodic ground states in the antiferromagnetic Ising and Potts models in selected spatial structures NASA Astrophysics Data System (ADS) Krawczyk, Małgorzata J. 2010-05-01 Topology of the space of periodic ground states in the antiferromagnetic Ising and Potts (3-state) models is analysed in selected spatial structures. The states are treated as graph nodes, connected by one-spin-flip transitions. The spatial structures are the triangular lattice, the Archimedean ( 3,12) lattice and the cubic Laves C15 lattice with the periodic boundary conditions. In most cases the ground states are isolated nodes, but for selected systems we obtain connected graphs. The latter means that the magnetisation can vary in time with zero energy cost. The ground states are classified according to their degree and type of neighbours. 19. Ground-state valency and spin configuration of the nickelates. NASA Astrophysics Data System (ADS) Petit, Leon; Stocks, George M.; Egami, Takeshi; Szotek, Zdzislawa; Temmerman, Walter M. 2006-03-01 The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and non-stoichiometric nickelates. From total energy considerations it emerges that, in their ground-state, both LiNiO2, and NaNiO2 are insulators, with the Ni ion in the Ni^3+ low spin state (t2g^6eg^1) configuration. We find that the substitution of Li/Na atoms by divalent impurities, drives an equivalent number of Ni ions in the NiO2 layers from the JT-active trivalent low-spin state to the divalent JT-inactive state. We propose that an experimental study on MgxNa1-xNiO2 might clarify the role of Ni^2+ impurities with respect to the vanishing of long range orbital ordering in Li1-xNi1+xO2. (Work sponsored by the Laboratory Directed Research and Development Program (LDRD) program of ORNL (LP, GMS, TE), and by the DOE-OS through the Offices of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering (LP, GMS, TE). Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the Department of Energy under Contract No. DE-AC05-00OR22725.) 20. Analysis of ground state in random bipartite matching NASA Astrophysics Data System (ADS) Shi, Gui-Yuan; Kong, Yi-Xiu; Liao, Hao; Zhang, Yi-Cheng 2016-02-01 Bipartite matching problems emerge in many human social phenomena. In this paper, we study the ground state of the Gale-Shapley model, which is the most popular bipartite matching model. We apply the Kuhn-Munkres algorithm to compute the numerical ground state of the model. For the first time, we obtain the number of blocking pairs which is a measure of the system instability. We also show that the number of blocking pairs formed by each person follows a geometric distribution. Furthermore, we study how the connectivity in the bipartite matching problems influences the instability of the ground state. 1. Ground state of Ho atoms on Pt(111) metal surfaces: Implications for magnetism NASA Astrophysics Data System (ADS) Karbowiak, M.; Rudowicz, C. 2016-05-01 We investigated the ground state of Ho atoms adsorbed on the Pt(111) surface, for which conflicting results exist. The density functional theory (DFT) calculations yielded the Ho ground state as | Jz=±8 > . Interpretation of x-ray absorption spectroscopy and x-ray magnetic circular dichroism spectra and the magnetization curves indicated the ground state as | Jz=±6 > . Superposition model is employed to predict the crystal-field (CF) parameters based on the structural data for the system Ho/Pt(111) obtained from the DFT modeling. Simultaneous diagonalization of the free-ion (HFI) and the trigonal CF Hamiltonian (HCF) within the whole configuration 4 f10 of H o3 + ion was performed. The role of the trigonal CF terms, neglected in the pure uniaxial CF model used previously for interpretation of experimental spectra, is found significant, whereas the sixth-rank CF terms may be neglected in agreement with the DFT predictions. The results provide substantial support for the experimental designation of the | Jz=±6 > ground state, albeit with subtle difference due to admixture of other | Jz> states, but run against the DFT-based designation of the | Jz=±8 > ground state. A subtle splitting of the ground energy level with the state (predominantly), | Jz=±6 > is predicted. This paper provides better insight into the single-ion magnetic behavior of the Ho/Pt(111) system by helping to resolve the controversy concerning the Ho ground state. Experimental techniques with greater resolution powers are suggested for direct confirmation of this splitting and C3 v symmetry experienced by the Ho atom. 2. Intruder configurations in the ground state of 30Ne NASA Astrophysics Data System (ADS) Liu, H. N.; Lee, J.; Doornenbal, P.; Scheit, H.; Takeuchi, S.; Aoi, N.; Li, K. A.; Matsushita, M.; Steppenbeck, D.; Wang, H.; Baba, H.; Ideguchi, E.; Kobayashi, N.; Kondo, Y.; Lee, G.; Michimasa, S.; Motobayashi, T.; Poves, A.; Sakurai, H.; Takechi, M.; Togano, Y.; Tostevin, J. A.; Utsuno, Y. 2017-04-01 We report on the first detailed study of intruder configurations in the ground state of 30Ne by means of the 12C(30Ne, 29Ne+γ)X one-neutron knockout reaction at 228 MeV/nucleon. Using a combined analysis of individual parallel momentum distributions and partial cross sections we find: (a) comparable p- and d-wave removal strength to 29Ne final states with excitation energies below 200 keV, and (b) significant p-wave removal strength to the 620 keV state of 29Ne, and (c) no evidence for f-wave intruder strength leading to bound 29Ne final states. The SDPF-U-MIX shell model calculation in the sd- pf model space provides a better overall agreement with the measured energy levels of 29Ne and the fp-intruder amplitudes in 30Ne than the SDPF-M prediction, suggesting that the refinement of the sd- pf cross shell interaction and extension of the model space to include the 2p1/2 and 1f5/2 levels are important for understanding the island of inversion. 3. Ground-state properties of neutron-rich Mg isotopes NASA Astrophysics Data System (ADS) Watanabe, S.; Minomo, K.; Shimada, M.; Tagami, S.; Kimura, M.; Takechi, M.; Fukuda, M.; Nishimura, D.; Suzuki, T.; Matsumoto, T.; Shimizu, Y. R.; Yahiro, M. 2014-04-01 We analyze recently measured total reaction cross sections for 24-38Mg isotopes incident on 12C targets at 240 MeV/nucleon by using the folding model and antisymmetrized molecular dynamics (AMD). The folding model well reproduces the measured reaction cross sections, when the projectile densities are evaluated by the deformed Woods-Saxon (def-WS) model with AMD deformation. Matter radii of 24-38Mg are then deduced from the measured reaction cross sections by fine tuning the parameters of the def-WS model. The deduced matter radii are largely enhanced by nuclear deformation. Fully microscopic AMD calculations with no free parameter well reproduce the deduced matter radii for 24-36Mg, but still considerably underestimate them for 37,38Mg. The large matter radii suggest that 37,38Mg are candidates for deformed halo nucleus. AMD also reproduces other existing measured ground-state properties (spin parity, total binding energy, and one-neutron separation energy) of Mg isotopes. Neutron-number (N) dependence of deformation parameter is predicted by AMD. Large deformation is seen from 31Mg with N =19 to a drip-line nucleus 40Mg with N =28, indicating that both the N =20 and 28 magicities disappear. N dependence of neutron skin thickness is also predicted by AMD. 4. Theory of ground state factorization in quantum cooperative systems. PubMed Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio 2008-05-16 We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range. 5. Ground states of the spin-1 Bose-Hubbard model. PubMed Katsura, Hosho; Tasaki, Hal 2013-03-29 We prove basic theorems about the ground states of the S=1 Bose-Hubbard model. The results are quite universal and depend only on the coefficient U2 of the spin-dependent interaction. We show that the ground state exhibits saturated ferromagnetism if U2<0, is spin-singlet if U2>0, and exhibits "SU(3)-ferromagnetism" if U2=0, and completely determine the degeneracy in each region. 6. Ground state configurations in two-mode quantum Rabi models NASA Astrophysics Data System (ADS) Chilingaryan, Suren; Rodríguez-Lara, B. M. We study two models describing a single two-level system coupled to two boson field modes in either a parallel or orthogonal configuration. Both models may be feasible for experimental realization through Raman adiabatic driving in cavity QED. We study their ground state configurations; that is, we find the quantum precursors of the corresponding semi-classical phase transitions. We found that the ground state configurations of both models present the same critical coupling as the quantum Rabi model. Around this critical coupling, the ground state goes from the so-called normal configuration with no excitation, the qubit in the ground state and the fields in the quantum vacuum state, to a ground state with excitations, the qubit in a superposition of ground and excited state, while the fields are not in the vacuum anymore, for the first model. The second model shows a more complex ground state configuration landscape where we find the normal configuration mentioned above, two single-mode configurations, where just one of the fields and the qubit are excited, and a dual-mode configuration, where both fields and the qubit are excited. S A Chilingaryan acknowledges financial support from CONACYT. 7. Negative Ion Photoelectron Spectroscopy Confirms the Prediction that D-3h Carbontrioxide (CO3) Has a Singlet Ground State DOE PAGES Hrovat, David; Hou, Gao-Lei; Chen, Bo; ... 2015-11-13 The CO3 radical anion (CO3•–) has been formed by electrospraying carbonate dianion (CO32–) into the gas phase. The negative ion photoelectron (NIPE) spectrum of CO3•– shows that, unlike trimethylenemethane [C(CH2)3], carbontrioxide (CO3) has a singlet ground state. From the NIPE spectrum, the electron affinity of CO3 was determined to be EA = 4.06 ± 0.03 eV, and the singlet-triplet energy difference was found to be ΔEST = - 17.8 ± 0.9 kcal/mol. B3LYP, CCSD(T), and CASPT2 calculations all find that the two lowest triplet states of CO3 are very close in energy, a prediction that is confirmed by the relativemore » intensities of the bands in the NIPE spectrum of CO3•–. The 560 cm-1 vibrational progression, seen in the low energy region of the triplet band, enables the identification of the lowest, Jahn-Teller-distorted, triplet state as 3A1, in which both unpaired electrons reside in σ MOs, rather than 3A2, in which one unpaired electron occupies the b2 σ MO, and the other occupies the b1 π MO.« less 8. Correlated parameters in the quasi-classical treatment of atomic ground states using effective momentum dependent potentials for molecular dynamics simulation of strongly coupled plasmas NASA Astrophysics Data System (ADS) Verboncoeur, John; Dharuman, Gautham; Christlieb, Andrew; Murillo, Michael 2015-11-01 Ground state energies and configurations of N, F, Ne, Al, S, Ar and Ca are obtained using a quasi-classical treatment with Kirschbaum-Wilets potentials. The effect of phase space parameters on the ground state energy is studied in detail and compared with Hartree-Fock values. The phase space parameters that resulted in ground state energies comparable to Hartree-Fock values are found to be correlated and follow a pattern with atomic number which led to identifying a predictive capability in the model. The change in ground state configurations for different phase space parameters is studied and correlated with the corresponding change in ground state energies. Work supported by Air Force Office of Scientific Research (AFOSR). 9. Dissociative recombination of the ground state of N2(+) NASA Technical Reports Server (NTRS) Guberman, Steven L. 1991-01-01 Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere. 10. Observation of γ vibrations and alignments built on non-ground-state configurations in 156Dy NASA Astrophysics Data System (ADS) Majola, S. N. T.; Hartley, D. J.; Riedinger, L. L.; Sharpey-Schafer, J. F.; Allmond, J. M.; Beausang, C.; Carpenter, M. P.; Chiara, C. J.; Cooper, N.; Curien, D.; Gall, B. J. P.; Garrett, P. E.; Janssens, R. V. F.; Kondev, F. G.; Kulp, W. D.; Lauritsen, T.; McCutchan, E. A.; Miller, D.; Piot, J.; Redon, N.; Riley, M. A.; Simpson, J.; Stefanescu, I.; Werner, V.; Wang, X.; Wood, J. L.; Yu, C.-H.; Zhu, S. 2015-03-01 The exact nature of the lowest Kπ=2+ rotational bands in all deformed nuclei remains obscure. Traditionally they are assumed to be collective vibrations of the nuclear shape in the γ degree of freedom perpendicular to the nuclear symmetry axis. Very few such γ bands have been traced past the usual backbending rotational alignments of high-j nucleons. We have investigated the structure of positive-parity bands in the N =90 nucleus 156Dy , using the 148Nd(12C,4 n ) 156Dy reaction at 65 MeV, observing the resulting γ-ray transitions with the Gammasphere array. The even- and odd-spin members of the Kπ=2+ γ band are observed up to 32+ and 31+, respectively. This rotational band faithfully tracks the ground-state configuration to the highest spins. The members of a possible γ vibration built on the aligned yrast S band are observed up to spins 28+ and 27+. An even-spin positive-parity band, observed up to spin 24+, is a candidate for an aligned S band built on the seniority-zero configuration of the 02+ state at 676 keV. The crossing of this band with the 02+ band is at ℏ ωc=0.28 (1 ) MeV and is consistent with the configuration of the 02+ band not producing any blocking of the monopole pairing. 11. Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis. PubMed Husain, Viqar; Qureshi, Babar 2016-02-12 The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy. 12. Ground-state properties of small-size nonlinear dynamical lattices. PubMed Buonsante, P; Kevrekidis, P G; Penna, V; Vezzani, A 2007-01-01 We investigate the ground state of a system of interacting particles in small nonlinear lattices with M >or=3 sites, using as a prototypical example the discrete nonlinear Schrödinger equation that has been recently used extensively in the contexts of nonlinear optics of waveguide arrays and Bose-Einstein condensates in optical lattices. We find that, in the presence of attractive interactions, the dynamical scenario relevant to the ground-state and the lowest-energy modes of such few-site nonlinear lattices reveals a variety of nontrivial features that are absent in the large/infinite lattice limits: the single-pulse solution and the uniform solution are found to coexist in a finite range of the lattice intersite coupling where, depending on the latter, one of them represents the ground state; in addition, the single-pulse mode does not even exist beyond a critical parametric threshold. Finally, the onset of the ground-state (modulational) instability appears to be intimately connected with a nonstandard ("double transcritical") type of bifurcation that, to the best of our knowledge, has not been reported previously in other physical systems. 13. Magnetic ground state of an individual Fe2+ ion in strained semiconductor nanostructure PubMed Central Smoleński, T.; Kazimierczuk, T.; Kobak, J.; Goryca, M.; Golnik, A.; Kossacki, P.; Pacuski, W. 2016-01-01 Single impurities with nonzero spin and multiple ground states offer a degree of freedom that can be utilized to store the quantum information. However, Fe2+ dopant is known for having a single nondegenerate ground state in the bulk host semiconductors and thus is of little use for spintronic applications. Here we show that the well-established picture of Fe2+ spin configuration can be modified by subjecting the Fe2+ ion to high strain, for example, produced by lattice mismatched epitaxial nanostructures. Our analysis reveals that high strain induces qualitative change in the ion energy spectrum and results in nearly doubly degenerate ground state with spin projection Sz=±2. We provide an experimental proof of this concept using a new system: a strained epitaxial quantum dot containing individual Fe2+ ion. Magnetic character of the Fe2+ ground state in a CdSe/ZnSe dot is revealed in photoluminescence experiments by exploiting a coupling between a confined exciton and the single-iron impurity. We also demonstrate that the Fe2+ spin can be oriented by spin-polarized excitons, which opens a possibility of using it as an optically controllable two-level system free of nuclear spin fluctuations. PMID:26818580 14. Magnetic ground state of an individual Fe2+ ion in strained semiconductor nanostructure NASA Astrophysics Data System (ADS) Smoleński, T.; Kazimierczuk, T.; Kobak, J.; Goryca, M.; Golnik, A.; Kossacki, P.; Pacuski, W. 2016-01-01 Single impurities with nonzero spin and multiple ground states offer a degree of freedom that can be utilized to store the quantum information. However, Fe2+ dopant is known for having a single nondegenerate ground state in the bulk host semiconductors and thus is of little use for spintronic applications. Here we show that the well-established picture of Fe2+ spin configuration can be modified by subjecting the Fe2+ ion to high strain, for example, produced by lattice mismatched epitaxial nanostructures. Our analysis reveals that high strain induces qualitative change in the ion energy spectrum and results in nearly doubly degenerate ground state with spin projection Sz=+/-2. We provide an experimental proof of this concept using a new system: a strained epitaxial quantum dot containing individual Fe2+ ion. Magnetic character of the Fe2+ ground state in a CdSe/ZnSe dot is revealed in photoluminescence experiments by exploiting a coupling between a confined exciton and the single-iron impurity. We also demonstrate that the Fe2+ spin can be oriented by spin-polarized excitons, which opens a possibility of using it as an optically controllable two-level system free of nuclear spin fluctuations. 15. Bandgaps of zigzag finite-length nanotubes ab initio calculations: ground state degeneracy and single-electron spectra NASA Astrophysics Data System (ADS) Mestechkin, Mikhail; Zubkov, Vladimir 2005-05-01 Different versions of ab initio quantum chemical models (cluster and periodic boundary conditions approximations) have been used to analyze the effect of finite length and the partial filling of the highest occupied orbital on the band-gaps of carbon nanotubes. In agreement with the previous calculations in the tight-binding approximation and pi-electron open shell model, it has been shown that the ground state of the nanotube with the zigzag structure is triplet. It has been confirmed that these tubes exhibit metallic or semiconductor properties with a very narrow half-filled conduction band. The band-gap is of order few tens of eV, and it is estimated that approximately 0.1-0.2% of pi-electrons belong to the conduction band of finite zigzag nanotubes. The triplet state is predicted to be the ground state of finite-length carbon nanotubes. 16. Does a 5/2 sup + -5/2 sup minus ground-state parity doublet exist in sup 229 Pa SciTech Connect Grafen, V.; Ackermann, B.; Baltzer, H.; Bihn, T.; Guenther, C. ); deBoer, J.; Gollwitzer, N.; Graw, G.; Hertenberger, R.; Kader, H.; Levon, A.; Loesch, A. ) 1991-11-01 The 1/2(530) decoupled band in {sup 229}Pa has been identified up to the 19/2{sup {minus}} level in ({ital p},{ital t}) and ({ital p},2{ital n}{gamma}) experiments. It is found that the 3/2{sup {minus}} band head has an excitation energy of 19(10) keV, and can thus not be identified with a 123 keV level observed in the {sup 229}U electron capture decay. This removes the evidence presented earlier for a spin-parity assignment of 5/2{sup +-}5/2{sup {minus}} to a proposed nearly degenerate ground-state doublet in {sup 229}Pa. 17. Electronic structure and ground-state properties of Na{sub 2}Po: A first-principles study SciTech Connect Eithiraj, R. D. 2015-06-24 Self-consistent scalar-relativistic band structure calculations have been performed to investigate the electronic structure and ground-state properties of Na{sub 2}Po in cubic antifluorite (anti-CaF{sub 2}-type) structure using the linear muffin-tin orbital in its tight-binding representation (TB-LMTO) method. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The results of the electronic structure calculations show that Na{sub 2}Po is direct bandgap semiconductor. 18. Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance PubMed Central Li, Zhaokai; Yung, Man-Hong; Chen, Hongwei; Lu, Dawei; Whitfield, James D.; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng 2011-01-01 Quantum ground-state problems are computationally hard problems for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10−5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wave functions than classical computers PMID:22355607 19. Quench of a symmetry-broken ground state NASA Astrophysics Data System (ADS) Giampaolo, S. M.; Zonzo, G. 2017-01-01 We analyze the problem of how different ground states associated with the same set of Hamiltonian parameters evolve after a sudden quench. To realize our analysis we define a quantitative approach to the local distinguishability between different ground states of a magnetically ordered phase in terms of the trace distance between the reduced density matrices obtained by projecting two ground states in the same subset. Before the quench, regardless of the particular choice of subset, any system in a magnetically ordered phase is characterized by ground states that are locally distinguishable. On the other hand, after the quench, the maximum distinguishability shows an exponential decay in time. Hence, in the limit of very long times, all the information about the particular initial ground state is lost even if the systems are integrable. We prove our claims in the framework of the magnetically ordered phases that characterize both the X Y and the N -cluster Ising models. The fact that we find similar behavior in models within different classes of symmetry makes us confident about the generality of our results. 20. Nanoscale Studies of Energy Band Gaps and Band Offsets in Compound Semiconductor Heterostructures NASA Astrophysics Data System (ADS) Chang, Alexander S. The identification of the precise band offsets at semiconductor interfaces is crucially important for the successful development of electronic and optoelectronic devices. However, issues at the interfaces, such as strain or defects, needs to be investigated for precise band tuning of semiconductor heterostructures. In this dissertation, the nanometer-scale structural and electronic properties of InGaAs(Sb)N/GaAs interfaces, InGaN/GaN QDs, and GaSb/GaAs QDs are investigated using a combination of XSTM and STS. The influence of Sb incorporation on the InGaAs(Sb)N/GaAs band alignment is investigated. At the InGaAsN/GaAs (InGaAsSbN/GaAs) interfaces, type II (type I) band offsets are observed, due to strain-induced splitting of the valence band and the incorporation of Sb. Band tuning of both conduction and valence band edges with the incorporation of Sb can be used to engineer the band structure with strong confinement of electrons and holes in the InGaAsSbN quantum well layer, which is promising for light emitting applications. The influence of the growth substrate on InGaN/GaN QD formation and properties is examined. The QD density, dimension, and band gaps are compared for different InGaN QDs on free-standing GaN or GaN/AlN/sapphire substrates. We present different sources using nucleation on different substrates, and discuss their influences on the electronic band structure. Our work suggests that a wide variety of InGaN QD dimension, density, and band structure can be achieved by using different starting substrate and number of layers of InGaN QD stacks. Furthermore, the influence of strain and dislocation on the GaSb/GaAs QD band alignment is investigated using both experimental and computational tools. A combination of cross-sectional transmission electron microscopy (XTEM), XSTM, and STS reveals the formation of misfit dislocations and both coherent and semi-coherent clustered QDs, independent of Sb- vs. As-termination of the GaAs surface. Furthermore, finite 1. Potential energy curve of the X0 +( 1Σ ++) ground state of HgAr determined from A0 +( 3Π) → X0 +andB1( 3Σ + → X0 + fluorescence spectra NASA Astrophysics Data System (ADS) Koperski, J. 1996-11-01 A0 +( 3Π) → X0 +( 1Σ +) andB1( 3Σ +) → X0 +( 1Σ +) fluorescence spectra of HgAr van der Waals molecules were previously produced in a pulsed supersonic molecular beam crossed with a pulsed dye-laser beam, following excitation of single vibronic levels. The dispersed fluorescence displayed characteristic Condon internal diffraction (CID) patterns consisting of bound-free reflection type, continuous spectra, and also bound-bound discrete features. An analysis of the A O+ → X0 + and B1 → X O+ bound-bound spectra indicates that a Morese function is an adequate representatation of the X0 + potential energy (PE) curve below the dissociation limit. In simulation of the A O+ → X0 + bound-free spectra of the Morse, Lennard-Jones ( n - 6) and Maitland-Smith functions were tested, and the Maitland-Smith potential was found to be a good representation of the repulsive wall of the X0 + PE curve above the dissociation limit over the internuclear separation range R = 2.8-3.5 Å. 2. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer NASA Astrophysics Data System (ADS) Paul, Bijan Kumar; Guchhait, Nikhil 2013-02-01 Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇2ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems. 3. Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms SciTech Connect Kluepfel, Simon; Kluepfel, Peter; Jonsson, Hannes 2011-11-15 The ground state of atoms from H to Ar was calculated using a self-interaction correction to local- and gradient-dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies consistent with ionization energies. However, when the calculation is restricted to real orbitals, application of the self-interaction correction can give significantly higher total energy and worse results, as illustrated by the case of the Perdew-Burke-Ernzerhof gradient-dependent functional. This illustrates the importance of using complex orbitals for systems described by orbital-density-dependent energy functionals. 4. Simple Experimental Verification of the Relation between the Band-Gap Energy and the Energy of Photons Emitted by LEDs ERIC Educational Resources Information Center Precker, Jurgen W. 2007-01-01 The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of… 5. Improved fair sampling of ground states in Ising spin glasses NASA Astrophysics Data System (ADS) Katzgraber, Helmut G.; Zhu, Zheng; Ochoa, Andrew J. 2015-03-01 Verifying that an optimization approach can sample all solutions that minimize a Hamiltonian is a stringent test for any newly-developed algorithm. While most solvers easily compute the minimum of a cost function for small to moderate input sizes, equiprobable sampling of all ground-state configurations (within Poissonian fluctuations) is much harder to obtain. Most notably, methods such as transverse-field quantum annealing fail in passing this test for certain highly-degenerate problems. Here we present an attempt to sample ground states for Ising spin glasses based on a combination of low-temperature parallel tempering Monte Carlo combined with the cluster algorithm by Houdayer. Because the latter is rejection free and obeys details balance, the ground-state manifold is efficiently sampled. We illustrate the approach for Ising spin glasses on the D-Wave Two quantum annealer topology, known as the Chimera graph, as well as two-dimensional Ising spin glasses. 6. Magnetic field induced lattice ground states from holography NASA Astrophysics Data System (ADS) Bu, Yan-Yan; Erdmenger, Johanna; Shock, Jonathan P.; Strydom, Migael 2013-03-01 We study the holographic field theory dual of a probe SU(2) Yang-Mills field in a background (4 + 1)-dimensional asymptotically Anti-de Sitter space. We find a new ground state when a magnetic component of the gauge field is larger than a critical value. The ground state forms a triangular Abrikosov lattice in the spatial directions perpendicular to the magnetic field. The lattice is composed of superconducting vortices induced by the condensation of a charged vector operator. We perform this calculation both at finite temperature and at zero temperature with a hard wall cutoff dual to a confining gauge theory. The study of this state may be of relevance to both holographic condensed matter models as well as to heavy ion physics. The results shown here provide support for the proposal that such a ground state may be found in the QCD vacuum when a large magnetic field is present. 7. Probing quantum frustrated systems via factorization of the ground state. PubMed Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio 2010-05-21 The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures. 8. Boron aggregation in the ground states of boron-carbon fullerenes NASA Astrophysics Data System (ADS) Mohr, Stephan; Pochet, Pascal; Amsler, Maximilian; Schaefer, Bastian; Sadeghi, Ali; Genovese, Luigi; Goedecker, Stefan 2014-01-01 We present unexpected structural motifs for boron-carbon nanocages of the stoichiometries B12C48 and B12C50, based on first-principles calculations. These configurations are distinct from those proposed so far because the boron atoms are not isolated and distributed over the entire surface of the cages, but rather aggregate at one location to form a patch. Our putative ground state of B12C48 is 1.8 eV lower in energy than the previously proposed ground state and violates all the suggested empirical rules for constructing low-energy fullerenes. The B12C50 configuration is energetically even more favorable than B12C48, showing that structures derived from the C60 buckminsterfullerene are not necessarily magic sizes for heterofullerenes. 9. Diversity enabling equilibration: disorder and the ground state in artificial spin ice. PubMed Budrikis, Zoe; Politi, Paolo; Stamps, R L 2011-11-18 We report a novel approach to the question of whether and how the ground state can be achieved in square artificial spin ices where frustration is incomplete. We identify two sources of randomness that affect the approach to ground state: quenched disorder in the island response to fields and randomness in the sequence of driving fields. Numerical simulations show that quenched disorder can lead to final states with lower energy, and randomness in the sequence of driving fields always lowers the final energy attained by the system. We use a network picture to understand these two effects: disorder in island responses creates new dynamical pathways, and a random sequence of driving fields allows more pathways to be followed. 10. High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb NASA Astrophysics Data System (ADS) Sirohi, Anshu; Singh, Chandan K.; Thakur, Gohil S.; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Haque, Zeba; Gupta, L. C.; Kabir, Mukul; Ganguli, Ashok K.; Sheet, Goutam 2016-06-01 CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (˜47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb. 11. From local to global ground states in Ising spin glasses NASA Astrophysics Data System (ADS) Zintchenko, Ilia; Hastings, Matthew B.; Troyer, Matthias 2015-01-01 We consider whether it is possible to find ground states of frustrated spin systems by solving them locally. Using spin glass physics and Imry-Ma arguments in addition to numerical benchmarks we quantify the power of such local solution methods and show that for the average low-dimensional spin glass problem outside the spin glass phase the exact ground state can be found in polynomial time. In the second part we present a heuristic, general-purpose hierarchical approach which for spin glasses on chimera graphs and lattices in two and three dimensions outperforms, to our knowledge, any other solver currently around, with significantly better scaling performance than simulated annealing. 12. Ground states of the SU(N) Heisenberg model. PubMed Kawashima, Naoki; Tanabe, Yuta 2007-02-02 The SU(N) Heisenberg model with various single-row representations is investigated by quantum Monte Carlo simulations. While the zero-temperature phase boundary agrees qualitatively with the theoretical predictions based on the 1/N expansion, some unexpected features are also observed. For N> or =5 with the fundamental representation, for example, it is suggested that the ground states possess exact or approximate U(1) degeneracy. In addition, for the representation of Young tableau with more than one column, the ground state shows no valence-bond-solid order even at N greater than the threshold value. 13. Toward Triplet Ground State NaLi Molecules NASA Astrophysics Data System (ADS) Ebadi, Sepehr; Jamison, Alan; Rvachov, Timur; Jing, Li; Son, Hyungmok; Jiang, Yijun; Zwierlein, Martin; Ketterle, Wolfgang 2016-05-01 The NaLi molecule is expected to have a long lifetime in the triplet ground-state due to its fermionic nature, large rotational constant, and weak spin-orbit coupling. The triplet state has both electric and magnetic dipole moments, affording unique opportunities in quantum simulation and ultracold chemistry. We have mapped the excited state NaLi triplet potential by means of photoassociation spectroscopy. We report on this and our further progress toward the creation of the triplet ground-state molecules using STIRAP. NSF, ARO-MURI, Samsung, NSERC. 14. Cold collisions of ground-state calcium atoms in a laser field: A theoretical study SciTech Connect Bussery-Honvault, Beatrice; Launay, Jean-Michel; Moszynski, Robert 2003-09-01 State-of-the-art ab initio techniques have been applied to compute the potential-energy curves for the ground X {sup 1}{sigma}{sub g}{sup +} and excited {sup 1}{pi}{sub g}(4s3d) states of the calcium dimer in the Born-Oppenheimer approximation. The weakly bound ground state was calculated by symmetry-adapted perturbation theory, while the strongly bound excited state was computed using a combination of the linear-response theory within the coupled-cluster singles and doubles framework for the core-valence electronic correlation and of the full configuration interaction for the valence-valence correlation. The ground-state potential has been corrected by considering the relativistic terms resulting from the first-order many-electron Breit theory, and the retardation corrections. The magnetic electronic transition dipole moment governing the {sup 1}{pi}{sub g}(leftarrow){sup 1}{sigma}{sub g}{sup +} transitions has been obtained as the first residue of the polarization propagator computed with the coupled-cluster method restricted to single and double excitations. The computed energies and transition moments have been analytically fitted and used in the dynamical calculations of the rovibrational energy levels, ground-state scattering length, photoassociation intensities at ultralow temperatures, and spontaneous emission coefficients from the {sup 1}{pi}{sub g}(4s3d) to the X {sup 1}{sigma}{sub g}{sup +} state. The spectroscopic constants of the theoretical ground-state potential are in a good agreement with the experimental values derived from the Fourier-transform spectra [O. Allard et al., Eur. Phys. J. D (to be published)]. The theoretical s-wave scattering length for the ground state is a=44 bohrs, suggesting that it should be possible to obtain a stable Bose-Einstein condensate of calcium atoms. Finally, the computed photoassociation intensities and spontaneous emission coefficients suggest that it should be possible to obtain cold calcium molecules by 15. Ground state and resonant states of helium in exponential cosine screened Coulomb potential NASA Astrophysics Data System (ADS) Ghoshal, Arijit; Ho, Y. K. 2009-05-01 We have investigated the ground state and a resonance state of normal helium atom in exponential cosine screened Coulomb potential (ECSCP) with screening parameterλ: V(r),,,1r,^-λr(λr) (in a.u.), where r denotes the inter-particle distance. Within the framework of Ritz's variational principle and making use of a highly correlated wave function, we have determined the ground state energies and wave functions of the helium atom for different values of the screening parameterλ. Furthermore, we have shown that the ground state energy of helium for a particular value of λ does converge with increasing number of terms in the wave function. In addition, using the stabilization method, we have investigated the doubly excited 2s^2 ^1S^e resonance state in helium with ECSCP. Resonance energy and width for various λ values are calculated. Our present work will play a useful role in the investigations of atomic structures in quantum plasmas [1]. [1]. P.K. Shukla and B. Eliasson, Phys. Lett. A 372, 2899 (2008). 16. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra SciTech Connect Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R. 2015-09-14 Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate. 17. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra NASA Astrophysics Data System (ADS) Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R. 2015-09-01 Reflection electron energy loss spectra from some insulating materials (CaCO3, Li2CO3, and SiO2) taken at relatively high incoming electron energies (5-40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO2, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E - Egap)1.5. For CaCO3, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li2CO3 (7.5 eV) is the first experimental estimate. 18. Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH 3 NASA Astrophysics Data System (ADS) Yurchenko, Sergei N.; Carvajal, Miguel; Thiel, Walter; Jensen, Per 2006-09-01 We report a six-dimensional CCSD(T)/aug-cc-pVTZ dipole moment surface for the electronic ground state of PH 3 computed ab initio on a large grid of 10 080 molecular geometries. Parameterized, analytical functions are fitted through the ab initio data, and the resulting dipole moment functions are used, together with a potential energy function determined by refining an existing ab initio surface in fittings to experimental wavenumber data, for simulating absorption spectra of the first three polyads of PH 3, i.e., ( ν2, ν4), ( ν1, ν3, 2 ν2, 2 ν4, ν2 + ν4), and ( ν1 + ν2, ν3 + ν2, ν1 + ν4, ν3 + ν4, 2 ν2 + ν4, ν2 + 2 ν4, 3 ν2, 3 ν4). The resulting theoretical transition moments show excellent agreement with experiment. A line-by-line comparison of the simulated intensities of the ν2/ ν4 band system with 955 experimental intensity values reported by Brown et al. [L.R. Brown, R.L. Sams, I. Kleiner, C. Cottaz, L. Sagui, J. Mol. Spectrosc. 215 (2002) 178-203] gives an average absolute percentage deviation of 8.7% (and a root-mean-square deviation of 0.94 cm -1 for the transition wavenumbers). This is very remarkable since the calculations rely entirely on ab initio dipole moment surfaces and do not involve any adjustment of these surfaces to reproduce the experimental intensities. Finally, we predict the line strengths for transitions between so-called cluster levels (near-degenerate levels formed at high rotational excitation) for J up to 60. 19. Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3 N structure SciTech Connect Nguyen, Manh Cuong; Hoang, Khang; Wang, Cai-Zhuang; Ho, Kai-Ming 2016-01-07 A stable ground state structure with cubic symmetry of Li3N (c-Li3N) is found by ab initio initially symmetric random-generated crystal structure search method. Gibbs free energy, calculated within quasi-harmonic approximation, shows that c-Li3N is the ground state structure for a wide range of temperature. The c-Li3N structure has a negative thermal expansion coefficient at temperatures lower than room temperature, due mainly to two transverse acoustic phonon modes. This c-Li3N phase is a semiconductor with an indirect band gap of 1.90 eV within hybrid density functional calculation. We also investigate the migration and energetics of native point defects in c-Li3N, including lithium and nitrogen vacancies, interstitials, and anti-site defects. Lithium interstitials are found to have a very low migration barrier (~0.12 eV) and the lowest formation energy among all possible defects. Thus, the ionic conduction in c-Li3N is expected to occur via an interstitial mechanism, in contrast to that in the well-known α-Li3N phase which occurs via a vacancy mechanism. 20. Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules. PubMed Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser 2014-02-18 (i) ground-state effects, the energy required to breakup the noncovalent bonding interactions that stabilize either the GSCC or MSCC, (ii) spacer effects, where the structures overcome additional barriers, either steric or electrostatic or both, en route from one co-conformation to the other, and (iii) the physical environment of the bistable MIMs. By managing all three of these effects, chemists can vary these rate constants over many orders of magnitude. We also discuss progress toward achieving mechanostereoselective motion, a key principle in the design and realization of artificial molecular machines capable of doing work at the molecular level, by the strategic implementation of free energy barriers to intramolecular motion. 1. Ground states of the massless Derezinski-Gerard model SciTech Connect Ohkubo, Atsushi 2009-11-15 We consider the massless Derezinski-Gerard model introduced by Derezinski and Gerard in 1999. We give a sufficient condition for the existence of a ground state of the massless Derezinski-Gerard model without the assumption that the Hamiltonian of particles has compact resolvent. 2. Tuning ground states and excitations in complex electronic materials SciTech Connect Bishop, A.R. 1996-09-01 Modern electronic materials are characterized by a great variety of broken-symmetry ground states and excitations. Their control requires understanding and tuning underlying driving forces of spin-charge-lattice coupling, critical to macroscopic properties and applications. We report representative model calculations which demonstrate some of the richness of the phenomena and the challenges for successful microscopic modeling. 3. Quantum mechanical ground state of hydrogen obtained from classical electrodynamics NASA Astrophysics Data System (ADS) Cole, Daniel C.; Zou, Yi 2003-10-01 The behavior of a classical charged point particle under the influence of only a Coulombic binding potential and classical electromagnetic zero-point radiation, is shown to agree closely with the probability density distribution of Schrödinger's wave equation for the ground state of hydrogen. These results again raise the possibility that the main tenets of stochastic electrodynamics (SED) are correct. 4. First-Principles Momentum Dependent Local Ansatz Approach to the Ground-State Properties of Iron-Group Transition Metals NASA Astrophysics Data System (ADS) Kakehashi, Yoshiro; Chandra, Sumal 2016-08-01 The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn and Fe: 0.090 Ry (Mn) and 0.094 Ry (Fe). The Hund-rule coupling energies are found to be 3000 K (Fe), 1400 K (Co), and 300 K (Ni). It is suggested that these values can resolve the inconsistency in magnetic energy between the density functional theory and the first-principles dynamical coherent potential approximation theory at finite temperatures. Charge fluctuations are shown to be suppressed by the intra-orbital correlations and inter-orbital charge-charge correlations, so that they show nearly constant values from V to Fe: 1.57 (V and Cr), 1.52 (Mn), and 1.44 (Fe), which are roughly twice as large as those obtained by the d band model. The amplitudes of local moments are enhanced by the intra-orbital and inter-orbital spin-spin correlations and show large values for Mn and Fe: 2.87 (Mn) and 2.58 (Fe). These values are in good agreement with the experimental values estimated from the effective Bohr magneton number and the inner core photoemission data. 5. Ground-State Phase Diagram of S = 2 Heisenberg Chains with Alternating Single-Site Anisotropy NASA Astrophysics Data System (ADS) Hida, Kazuo 2014-03-01 The ground-state phase diagram of S = 2 antiferromagnetic Heisenberg chains with coexisting uniform and alternating single-site anisotropies is investigated by the numerical exact diagonalization and density matrix renormalization group methods. We find the Haldane, large-D, Néel, period-doubled Néel, gapless spin fluid, quantized and partial ferrimagnetic phases. The Haldane phase is limited to the close neighborhood of the isotropic point. Within numerical accuracy, the transition from the gapless spin-fluid phase to the period-doubled Néel phase is a direct transition. Nevertheless, the presence of a narrow spin-gap phase between these two phases is suggested on the basis of the low-energy effective theory. The ferrimagnetic ground state is present in a wide parameter range. This suggests the realization of magnetized single-chain magnets with a uniform spin magnitude by controlling the environment of each magnetic ion without introducing ferromagnetic interactions. 6. Ground states for irregular and indefinite superlinear Schrödinger equations NASA Astrophysics Data System (ADS) Ackermann, Nils; Chagoya, Julián 2016-11-01 We consider the existence of a ground state for the subcritical stationary semilinear Schrödinger equation - Δu + u = a (x) | u| p - 2 u in H1, where a ∈L∞ (RN) may change sign. Our focus is on the case where loss of compactness occurs at the ground state energy. By providing a new variant of the Splitting Lemma we do not need to assume the existence of a limit problem at infinity, be it in the form of a pointwise limit for a as | x | → ∞ or of asymptotic periodicity. That is, our problem may be irregular at infinity. In addition, we allow a to change sign near infinity, a case that has never been treated before. 7. Electron excitation from ground state to first excited state: Bohmian mechanics method NASA Astrophysics Data System (ADS) Yang, Song; Shuang, Zhao; Fu-Ming, Guo; Yu-Jun, Yang; Su-Yu, Li 2016-03-01 The excitation process of electrons from the ground state to the first excited state via the resonant laser pulse is investigated by the Bohmian mechanics method. It is found that the Bohmian particles far away from the nucleus are easier to be excited and are excited firstly, while the Bohmian particles in the ground state is subject to a strong quantum force at a certain moment, being excited to the first excited state instantaneously. A detailed analysis for one of the trajectories is made, and finally we present the space and energy distribution of 2000 Bohmian particles at several typical instants and analyze their dynamical process at these moments. Project supported by the Doctoral Research Start-up Funding of Northeast Dianli University, China (Grant No. BSJXM-201332), the National Natural Science Foundation of China (Grant Nos. 11547114, 11534004, 11474129, 11274141, 11447192, and 11304116), and the Graduate Innovation Fund of Jilin University, China (Grant No. 2015091). 8. Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection NASA Astrophysics Data System (ADS) Stadler, P.; Belzig, W.; Rastelli, G. 2016-11-01 We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor. 9. Ground-State Cooling of a Mechanical Oscillator by Interference in Andreev Reflection. PubMed Stadler, P; Belzig, W; Rastelli, G 2016-11-04 We study the ground-state cooling of a mechanical oscillator linearly coupled to the charge of a quantum dot inserted between a normal metal and a superconducting contact. Such a system can be realized, e.g., by a suspended carbon nanotube quantum dot with a capacitive coupling to a gate contact. Focusing on the subgap transport regime, we analyze the inelastic Andreev reflections which drive the resonator to a nonequilibrium state. For small coupling, we obtain that vibration-assisted reflections can occur through two distinct interference paths. The interference determines the ratio between the rates of absorption and emission of vibrational energy quanta. We show that ground-state cooling of the mechanical oscillator can be achieved for many of the oscillator's modes simultaneously or for single modes selectively, depending on the experimentally tunable coupling to the superconductor. 10. Rayleigh approximation to ground state of the Bose and Coulomb glasses DOE PAGES Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; ... 2015-01-16 Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Ourmore » findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties.« less 11. Rayleigh approximation to ground state of the Bose and Coulomb glasses NASA Astrophysics Data System (ADS) Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L. 2015-01-01 Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. 12. Rayleigh approximation to ground state of the Bose and Coulomb glasses SciTech Connect Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L. 2015-01-16 Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. 13. Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation SciTech Connect Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio 2003-06-01 We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse. 14. Single-configuration descriptions of atomic ground and excited states - Ground states of He, Li, and Be NASA Astrophysics Data System (ADS) Fletcher, Graham D.; Doggett, Graham; Howard, Alan S. 1992-11-01 A first-derivative variational principle is applied to the optimization of a single-configuration spin-coupled wave function to determine the ground states of some atoms. An orbital is chosen and optimized, and an expansion is taken for the orbital over a set of primitive atomic orbitals. Expected values of spin-free and -dependent operators are developed, and optimum wave-function parameters are determined for evaluating radial moments and radial density functions from spin or spinless one-electron density functions. The method is applied to the ground-state properties of He, Li, and Be by means of even-tempered and Clementi-Roetti basis sets. Energy profiles are determined for spin-coupled and full configuration-interaction computations. The ground states of He, Li, and Be are found to have energy profiles with a global minimum and at least on local minimum. 15. Stability of the high-density ferromagnetic ground state of a chargeless, magnetic-dipolar, quantum Fermi liquid. PubMed Mahanti, S D; Jha, Sudhanshu S 2007-12-01 We obtain the best upper bound for the ground-state energy of a system of chargeless fermions of mass m, spin s=1/2 , and magnetic moment mus[over ] as a function of its density in the fully spin-polarized Hartree-Fock determinantal state, specified by a prolate spheroidal plane-wave single-particle occupation function n_(k[over ]) , by minimizing the total energy E at each density with respect to the variational spheroidal deformation parameter beta(2),0< or =beta(2)< or =1 . We find that at high densities, this spheroidal ferromagnetic state is the most likely ground state of the system, but it is still unstable towards the infinite-density collapse. This optimized ferromagnetic state is shown to be a stable ground state of the dipolar system at high densities, if one has an additional repulsive short-range hardcore interaction of sufficient strength and nonvanishing range. 16. Production of Ultracold, Absolute Vibrational Ground State Sodium-Cesium Molecules NASA Astrophysics Data System (ADS) Zabawa, Patrick J. This dissertation describes a progression of experiments that are based on the association of ultracold (˜250 muK) Na and Cs atoms with laser light. One of the primary goals of the experiment is to form molecules in the absolute vibrational ground state. The work begins with our attempts to label, with certainty, spectral lines obtained from tuning either the photoassociation (PA formation) and Resonance Enhanced Multi-Photon Ionization (REMPI detection) lasers. To this end, we develop a technique that has heretofore never been used in the ultracold molecule community: pulsed depletion spectroscopy (PDS). Traditionally, depletion spectroscopy involves the use of narrow-linewidth CW lasers. However, the narrow linewidth and limited tuning ranges of diodes used for CW depletion spectroscopy mean that this technique is only helpful if the expected transitions are known to some degree in advance, and even then is primarily useful for determining closely-spaced rotational ground state populations. In contrast, the broad linewidth and flexible tuning range of a pulsed dye laser makes it suitable for the detection of vibrational progressions, allowing fast determination of ground state populations even without a priori knowledge of the transitions involved. We also use this technique in our investigation of excited state potential energy curves (PECs). We also investigate a range of PA resonances detuned from the Cs D1 and D2 lines. We find and label PA structure associated with at least 6, and possibly all 8 electronic states corresponding to both of the Cs 6P fine structure asymptotes. From the PA and depletion spectra, we obtain information on the PA scattering process and the excited electronic states. Among the PA spectra, we find several channels which directly form vibrational ground state molecules in the singlet electronic state. Finally, we manipulate the internal states of molecules created with PA using laser light. We use broadband laser sources to pump 17. Estimation of Ground-State and Singlet Excited-State Dipole Moments of Substituted Schiff Bases Containing Oxazolidin-2-one Moiety through Solvatochromic Methods. PubMed Kumari, Rekha; Varghese, Anitha; George, Louis 2017-01-01 Absorption and fluorescence studies on novel Schiff bases (E)-4-(4-(4-nitro benzylideneamino)benzyl)oxazolidin-2-one (NBOA) and (E)-4-(4-(4-chlorobenzylidene amino)benzyl)oxazolidin-2-one (CBOA) were recorded in a series of twelve solvents upon increasing polarity at room temperature. Large Stokes shift indicates bathochromic fluorescence band for both the molecules. The photoluminescence properties of Schiff bases containing electron withdrawing and donating substituents were analyzed. Intramolecular charge transfer behavior can be studied based on the influence of different substituents in Schiff bases. Changes in position and intensity of absorption and fluorescence spectra are responsible for the stabilization of singlet excited-states of Schiff base molecules with different substituents, in polar solvents. This is attributed to the Intramolecular charge transfer (ICT) mechanism. In case of electron donating (-Cl) substituent, ICT contributes largely to positive solvatochromism when compared to electron withdrawing (-NO2) substituent. Ground-state and singlet excited-state dipole moments of NBOA and CBOA were calculated experimentally using solvent polarity function approaches given by Lippert-Mataga, Bakhshiev, Kawskii-Chamma-Viallet and Reichardt. Due to considerable π- electron density redistribution, singlet excited-state dipole moment was found to be greater than ground-state dipole moment. Ground-state dipole moment value which was determined by quantum chemical method was used to estimate excited-state dipole moment using solvatochromic correlations. Kamlet-Abboud-Taft and Catalan multiple linear regression approaches were used to study non-specific solute-solvent interaction and hydrogen bonding interactions in detail. Optimized geometry and HOMO-LUMO energies of NBOA and CBOA have been determined by DFT and TD-DFT/PCM (B3LYP/6-311G (d, p)). Mulliken charges and molecular electrostatic potential have also been evaluated from DFT calculations. 18. Energy band gaps in graphene nanoribbons with corners NASA Astrophysics Data System (ADS) Szczȩśniak, Dominik; Durajski, Artur P.; Khater, Antoine; Ghader, Doried 2016-05-01 In the present paper, we study the relation between the band gap size and the corner-corner length in representative chevron-shaped graphene nanoribbons (CGNRs) with 120° and 150° corner edges. The direct physical insight into the electronic properties of CGNRs is provided within the tight-binding model with phenomenological edge parameters, developed against recent first-principle results. We show that the analyzed CGNRs exhibit inverse relation between their band gaps and corner-corner lengths, and that they do not present a metal-insulator transition when the chemical edge modifications are introduced. Our results also suggest that the band gap width for the CGNRs is predominantly governed by the armchair edge effects, and is tunable through edge modifications with foreign atoms dressing. 19. A ground state depleted laser in neodymium doped yttrium orthosilicate SciTech Connect Beach, R.; Albrecht, G.; Solarz, R.; Krupke, W.; Comaskey, B.; Mitchell, S.; Brandle, C.; Berkstresser, G. 1990-01-16 A ground state depleted (GSD){sup 1,2} laser has been demonstrated in the form of a Q-switched oscillator operating at 912 nm. Using Nd{sup 3+} as the active ion and Y{sub 2}SiO{sub 5} as the host material, the laser transition is from the lowest lying stark level of the Nd{sup 3t}F{sub 3/2} level to a stark level 355 cm{sup {minus}1} above the lowest lying one in the {sup 4}I{sub 9/2} manifold. The necessity of depleting the ground {sup 4}I{sub 9/2} manifold is evident for this level scheme as transparency requires a 10% inversion. To achieve the high excitation levels required for the efficient operation of this laser, bleach wave pumping using an alexandrite laser at 745 nm has been employed. The existence of a large absorption feature at 810 nm also allows for the possibility of AlGaAs laser diode pumping. Using KNbO{sub 3}, noncritical phase matching is possible at 140{degree}C using d{sub 32} and has been demonstrated. The results of Q-switched laser performance and harmonic generation in KNbO{sub 3} will be presented. Orthosilicate can be grown in large boules of excellent optical quality using a Czochralski technique. Because of the relatively small 912 nm emission cross section of 2-3 {times} 10{sup {minus}20} cm{sup 2} (orientation dependent) fluences of 10-20 J/cm{sup 2} must be circulated in the laser cavity for the efficient extraction of stored energy. This necessitates very aggressive laser damage thresholds. Results from the Reptile laser damage facility at Lawrence Livermore National Laboratory (LLNL) will be presented showing Y{sub 2}SiO{sub 5} bulk and AR sol-gel coated surface damage thresholds of greater than 40 J/cm{sup 2} for 10 nsec, 10 Hz, 1.06 {mu} pulses. 16 refs., 18 figs., 6 tabs. 20. Systematic study of α preformation probability of nuclear isomeric and ground states NASA Astrophysics Data System (ADS) Sun, Xiao-Dong; Wu, Xi-Jun; Zheng, Bo; Xiang, Dong; Guo, Ping; Li, Xiao-Hua 2017-01-01 In this paper, based on the two-potential approach combining with the isospin dependent nuclear potential, we systematically compare the α preformation probabilities of odd-A nuclei between nuclear isomeric states and ground states. The results indicate that during the process of α particle preforming, the low lying nuclear isomeric states are similar to ground states. Meanwhile, in the framework of single nucleon energy level structure, we find that for nuclei with nucleon number below the magic numbers, the α preformation probabilities of high-spin states seem to be larger than low ones. For nuclei with nucleon number above the magic numbers, the α preformation probabilities of isomeric states are larger than those of ground states. Supported by National Natural Science Foundation of China (11205083), Construct Program of Key Discipline in Hunan Province, Research Foundation of Education Bureau of Hunan Province, China (15A159), Natural Science Foundation of Hunan Province, China (2015JJ3103, 2015JJ2123), Innovation Group of Nuclear and Particle Physics in USC, Hunan Provincial Innovation Foundation for Postgraduate (CX2015B398) 1. Signatures of the single-particle mobility edge in the ground-state properties of Tonks-Girardeau and noninteracting Fermi gases in a bichromatic potential NASA Astrophysics Data System (ADS) Settino, J.; Lo Gullo, N.; Sindona, A.; Goold, J.; Plastina, F. 2017-03-01 We explore the ground-state properties of cold atomic gases focusing on the cases of noninteracting fermions and hard-core (Tonks-Girardeau) bosons, trapped by the combination of two potentials (bichromatic lattice) with incommensurate periods. For such systems, two limiting cases have been thoroughly established. In the tight-binding limit, the single-particle states in the lowest occupied band show a localization transition, as the strength of the second potential is increased above a certain threshold. In the continuous limit, when the tight-binding approximation does not hold, a mobility edge is found, instead, whose position in energy depends upon the strength of the second potential. Here, we study how the crossover from the discrete to the continuum behavior occurs, and prove that signatures of the localization transition and mobility edge clearly appear in the generic many-body properties of the systems. Specifically, we evaluate the momentum distribution, which is a routinely measured quantity in experiments with cold atoms, and demonstrate that, even in the presence of strong boson-boson interactions (infinite in the Tonks-Girardeau limit), the single-particle mobility edge can be observed in the ground-state properties. 2. The valence-fluctuating ground state of plutonium. PubMed Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L; Lumsden, Mark D; Lawrence, John M; Thompson, Joe D; Lander, Gerard H; Mitchell, Jeremy N; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian-Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D 2015-07-01 A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium's magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials. 3. The valence-fluctuating ground state of plutonium PubMed Central Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian-Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D. 2015-01-01 A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials. PMID:26601219 4. Ground-state structures of atomic metallic hydrogen. PubMed McMahon, Jeffrey M; Ceperley, David M 2011-04-22 Ab initio random structure searching using density functional theory is used to determine the ground-state structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including proton zero-point motion within the harmonic approximation, we estimate that molecular hydrogen dissociates into a monatomic body-centered tetragonal structure near 500 GPa (r(s)=1.23) that remains stable to 1 TPa (r(s)=1.11). At higher pressures, hydrogen stabilizes in an …ABCABC… planar structure that is similar to the ground state of lithium, but with a different stacking sequence. With increasing pressure, this structure compresses to the face-centered cubic lattice near 3.5 TPa (r(s)=0.92). 5. The valence-fluctuating ground state of plutonium SciTech Connect Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian -Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D. 2015-07-10 A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials. 6. Ground-State Phase Diagram of S = 1 Diamond Chains NASA Astrophysics Data System (ADS) Hida, Kazuo; Takano, Ken'ichi 2017-03-01 We investigate the ground-state phase diagram of a spin-1 diamond chain. Owing to a series of conservation laws, any eigenstate of this system can be expressed using the eigenstates of finite odd-length chains or infinite chains with spins 1 and 2. The ground state undergoes quantum phase transitions with varying λ, a parameter that controls frustration. Exact upper and lower bounds for the phase boundaries between these phases are obtained. The phase boundaries are determined numerically in the region not explored in a previous work [Takano et al., J. Phys.: Condens. Matter 8, 6405 (1996)]. 7. Quantum quenches in the thermodynamic limit. II. Initial ground states. PubMed Rigol, Marcos 2014-09-01 A numerical linked-cluster algorithm was recently introduced to study quantum quenches in the thermodynamic limit starting from thermal initial states [M. Rigol, Phys. Rev. Lett. 112, 170601 (2014)]. Here, we tailor that algorithm to quenches starting from ground states. In particular, we study quenches from the ground state of the antiferromagnetic Ising model to the XXZ chain. Our results for spin correlations are shown to be in excellent agreement with recent analytical calculations based on the quench action method. We also show that they are different from the correlations in thermal equilibrium, which confirms the expectation that thermalization does not occur in general in integrable models even if they cannot be mapped to noninteracting ones. 8. Terahertz spectroscopy of ground state HD18O NASA Astrophysics Data System (ADS) Yu, Shanshan; Pearson, John C.; Drouin, Brian J.; Miller, Charles E.; Kobayashi, Kaori; Matsushima, Fusakazu 2016-10-01 Terahertz absorption spectroscopy was employed to measure the ground state pure rotational transitions of the water isotopologue HD18O . A total of 105 pure rotational transitions were observed in the 0.5-5.0 THz region with ∼ 100 kHz accuracy for the first time. The observed positions were fit to experimental accuracy using the Euler series expansion of the asymmetric-top Hamiltonian together with the literature Microwave, Far-IR and IR data in the ground state and ν2 . The new measurements and predictions reported here support the analysis of astronomical observations by high-resolution spectroscopic telescopes such as SOFIA and ALMA where laboratory rest frequencies with uncertainties of 1 MHz or less are required for proper analysis of velocity resolved astrophysical data. 9. Two-photon pathway to ultracold ground state molecules of 23Na40K NASA Astrophysics Data System (ADS) Park, Jee Woo; Will, Sebastian A.; Zwierlein, Martin W. 2015-07-01 We report on high-resolution spectroscopy of ultracold fermionic 23Na40K Feshbach molecules, and identify a two-photon pathway to the rovibrational singlet ground state via a resonantly mixed B1Π ˜ c3Σ+intermediate state. Photoassociation in a 23Na-40K atomic mixture and one-photon spectroscopy on 23Na40K Feshbach molecules reveal about 20 vibrational levels of the electronically excited c3Σ+state. Two of these levels are found to be strongly perturbed by nearby B1Π levels via spin-orbit coupling, resulting in additional lines of dominant singlet character in the perturbed complex {{{B}}}1\\Pi | v=4> ˜ {{{c}}}3{Σ }+| v=25> , or of resonantly mixed character in {{{B}}}1\\Pi | v=12> ˜ {{{c}}}3{Σ }+| v=35> . The dominantly singlet level is used to locate the absolute rovibrational singlet ground state {{{X}}}1{Σ }+| v=0,J=0> via Autler-Townes spectroscopy. We demonstrate coherent two-photon coupling via dark state spectroscopy between the predominantly triplet Feshbach molecular state and the singlet ground state. Its binding energy is measured to be 5212.0447(1) cm-1, a thousand-fold improvement in accuracy compared to previous determinations. In their absolute singlet ground state, 23Na40K molecules are chemically stable under binary collisions and possess a large electric dipole moment of 2.72 Debye. Our work thus paves the way towards the creation of strongly dipolar Fermi gases of NaK molecules. 10. Ground state nonuniversality in the random-field Ising model SciTech Connect Duxbury, P. M.; Meinke, J. H. 2001-09-01 Two attractive and often used ideas, namely, universality and the concept of a zero-temperature fixed point, are violated in the infinite-range random-field Ising model. In the ground state we show that the exponents can depend continuously on the disorder and so are nonuniversal. However, we also show that at finite temperature the thermal order-parameter exponent 1/2 is restored so that temperature is a relevant variable. Broader implications of these results are discussed. 11. Condensed ground states of frustrated Bose-Hubbard models SciTech Connect Moeller, G.; Cooper, N. R. 2010-12-15 We study theoretically the ground states of two-dimensional Bose-Hubbard models which are frustrated by gauge fields. Motivated by recent proposals for the implementation of optically induced gauge potentials, we focus on the situation in which the imposed gauge fields give rise to a pattern of staggered fluxes of magnitude {alpha} and alternating in sign along one of the principal axes. For {alpha}=1/2 this model is equivalent to the case of uniform flux per plaquette n{sub {phi}=}1/2, which, in the hard-core limit, realizes the 'fully frustrated' spin-1/2 XY model. We show that the mean-field ground states of this frustrated Bose-Hubbard model typically break translational symmetry. Given the presence of both a non-zero superfluid fraction and translational symmetry breaking, these phases are supersolid. We introduce a general numerical technique to detect broken symmetry condensates in exact diagonalization studies. Using this technique we show that, for all cases studied, the ground state of the Bose-Hubbard model with staggered flux {alpha} is condensed, and we obtain quantitative determinations of the condensate fraction. We discuss the experimental consequences of our results. In particular, we explain the meaning of gauge invariance in ultracold-atom systems subject to optically induced gauge potentials and show how the ability to imprint phase patterns prior to expansion can allow very useful additional information to be extracted from expansion images. 12. Periodic Striped Ground States in Ising Models with Competing Interactions NASA Astrophysics Data System (ADS) Giuliani, Alessandro; Seiringer, Robert 2016-11-01 We consider Ising models in two and three dimensions, with short range ferromagnetic and long range, power-law decaying, antiferromagnetic interactions. We let J be the ratio between the strength of the ferromagnetic to antiferromagnetic interactions. The competition between these two kinds of interactions induces the system to form domains of minus spins in a background of plus spins, or vice versa. If the decay exponent p of the long range interaction is larger than d + 1, with d the space dimension, this happens for all values of J smaller than a critical value J c ( p), beyond which the ground state is homogeneous. In this paper, we give a characterization of the infinite volume ground states of the system, for p > 2 d and J in a left neighborhood of J c ( p). In particular, we prove that the quasi-one-dimensional states consisting of infinite stripes ( d = 2) or slabs ( d = 3), all of the same optimal width and orientation, and alternating magnetization, are infinite volume ground states. Our proof is based on localization bounds combined with reflection positivity. 13. Numerical methods for computing the ground state of spin-1 Bose-Einstein condensates in a uniform magnetic field. PubMed Lim, Fong Yin; Bao, Weizhu 2008-12-01 We propose efficient and accurate numerical methods for computing the ground-state solution of spin-1 Bose-Einstein condensates subjected to a uniform magnetic field. The key idea in designing the numerical method is based on the normalized gradient flow with the introduction of a third normalization condition, together with two physical constraints on the conservation of total mass and conservation of total magnetization. Different treatments of the Zeeman energy terms are found to yield different numerical accuracies and stabilities. Numerical comparison between different numerical schemes is made, and the best scheme is identified. The numerical scheme is then applied to compute the condensate ground state in a harmonic plus optical lattice potential, and the effect of the periodic potential, in particular to the relative population of each hyperfine component, is investigated through comparison to the condensate ground state in a pure harmonic trap. 14. The effects of polaronic mass and conduction band non-parabolicity on a donor binding energy under the simultaneous effect of pressure and temperature basing on the numerical FEM in a spherical quantum dot NASA Astrophysics Data System (ADS) Sali, A.; Kharbach, J.; Rezzouk, A.; Ouazzani Jamil, M. 2017-04-01 Basing on the numerical Finite Element Method (FEM), we have investigated the influences of polaronic mass and conduction band non-parabolicity on the binding energy of the ground state of an on-center hydrogenic donor impurity in a spherical GaAs / Ga1 - x AlxAs quantum dot structure. The calculations have been made with a realistic potential barrier height in the framework of the effective mass approximation including the combined effect of hydrostatic pressure and temperature. The donor binding energy is computed as a function of dot size, Al concentration x , hydrostatic pressure and temperature both in the absence and presence of polaronic mass and conduction band non-parabolicity effects. We have taken into account the electronic effective mass, dielectric constant, and conduction band offset between the dot and barriers varying with pressure and temperature. It has been found that the binding energy is strongly affected by the effect of polaronic mass and conduction band non-parabolicity for narrow quantum dot and large Al concentration x. The results show again that the donor binding energy increases linearly with the pressure in direct gap regime and its variation is larger for narrower dots only and drops slightly with the temperature. A good agreement is obtained with the existing literature values. 15. Threshold conditions, energy spectrum and bands generated by locally periodic Dirac comb potentials NASA Astrophysics Data System (ADS) Dharani, M.; Shastry, C. S. 2016-01-01 We derive expressions for polynomials governing the threshold conditions for different types of locally periodic Dirac comb potentials comprising of attractive and combination of attractive and repulsive delta potential terms confined symmetrically inside a one dimensional box of fixed length. The roots of these polynomials specify the conditions on the potential parameters in order to generate threshold energy bound states. The mathematical and numerical methods used by us were first formulated in our earlier works and it is also very briefly summarized in this paper. We report a number of mathematical results pertaining to the threshold conditions and these are useful in controlling the number of negative energy states as desired. We further demonstrate the correlation between the distribution of roots of these polynomials and negative energy eigenvalues. Using these results as basis, we investigate the energy bands in the positive energy spectrum for the above specified Dirac comb potentials and also for the corresponding repulsive case. In the case of attractive Dirac comb the base energy of the each band excluding the first band coincides with specific eigenvalue of the confining box whereas in the repulsive case it coincides with the band top. We deduce systematic correlation between band gaps, band spreads and box eigenvalues and explain the physical reason for the vanishing of band pattern at higher energies. In the case of Dirac comb comprising of orderly arranged attractive and repulsive delta potentials, specific box eigenvalues occur in the middle of each band excluding the first band. From our study we find that by controlling the number and strength parameters of delta terms in the Dirac comb and the size of confining box it is possible to generate desired types of band formations. We believe the results from our systematic analysis are useful and relevant in the study of various one dimensional systems of physical interest in areas like nanoscience. 16. Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices. PubMed Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P 2017-12-01 The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern. 17. Ultrafast laser-induced modifications of energy bands of non-metal crystals NASA Astrophysics Data System (ADS) Gruzdev, Vitaly 2009-10-01 Ultrafast laser-induced variations of electron energy bands of transparent solids significantly influence ionization and conduction-band electron absorption driving the initial stage of laser-induced damage (LID). The mechanisms of the variations are attributed to changing electron functions from bonding to anti-bonding configuration via laser-induced ionization; laser-driven electron oscillations in quasi-momentum space; and direct distortion of the inter-atomic potential by electric field of laser radiation. The ionization results in the band-structure modification via accumulation of broken chemical bonds between atoms and provides significant contribution to the overall modification only when enough excited electrons are accumulated in the conduction band. The oscillations are associated with modification of electron energy by pondermotive potential of the oscillations. The direct action of radiation's electric field leads to specific high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the bands of forbidden energy. Those processes determine the effective band gap that is a laser-driven energy gap between the modified electron energy bands. Among those mechanisms, the latter two provide reversible band-structure modification that takes place from the beginning of the ionization and are, therefore, of special interest due to their strong influence on the initial stage of the ionization. The pondermotive potential results either in monotonous increase or oscillatory variations of the effective band gap that has been taken into account in some ionization models. The classical FKE provides decrease of the band gap. We analyzing the competition between those two opposite trends of the effective-band-gap variations and discuss applications of those effects for considerations of the laser-induced damage and its threshold in transparent solids. 18. Multi-band Eilenberger Theory of Superconductivity: Systematic Low-Energy Projection NASA Astrophysics Data System (ADS) Nagai, Yuki; Nakamura, Hiroki 2016-07-01 We propose the general multi-band quasiclassical Eilenberger theory of superconductivity to describe quasiparticle excitations in inhomogeneous systems. With the use of low-energy projection matrix, the M-band quasiclassical Eilenberger equations are systematically obtained from N-band Gor'kov equations. Here M is the internal degrees of freedom in the bands crossing the Fermi energy and N is the degree of freedom in a model. Our framework naturally includes inter-band off-diagonal elements of Green's functions, which have usually been neglected in previous multi-band quasiclassical frameworks. The resultant multi-band Eilenberger and Andreev equations are similar to the single-band ones, except for multi-band effects. The multi-band effects can exhibit the non-locality and the anisotropy in the mapped systems. Our framework can be applied to an arbitrary Hamiltonian (e.g., a tight-binding Hamiltonian derived by the first-principle calculation). As examples, we use our framework in various kinds of systems, such as noncentrosymmetric superconductor CePt3Si, three-orbital model for Sr2RuO4, heavy fermion CeCoIn5/YbCoIn5 superlattice, a topological superconductor with the strong spin-orbit coupling CuxBi2Se3, and a surface system on a topological insulator. 19. The primary photoreaction of channelrhodopsin-1: wavelength dependent photoreactions induced by ground-state heterogeneity PubMed Central Stensitzki, Till; Muders, Vera; Schlesinger, Ramona; Heberle, Joachim; Heyne, Karsten 2015-01-01 The primary photodynamics of channelrhodopsin-1 from Chlamydomonas augustae (CaChR1) was investigated by VIS-pump supercontinuum probe experiments from femtoseconds to 100 picoseconds. In contrast to reported experiments on channelrhodopsin-2 from Chlamydomonas reinhardtii (CrChR2), we found a clear dependence of the photoreaction dynamics on varying the excitation wavelength. Upon excitation at 500 and at 550 nm we detected different bleaching bands, and spectrally distinct photoproduct absorptions in the first picoseconds. We assign the former to the ground-state heterogeneity of a mixture of 13-cis and all-trans retinal maximally absorbing around 480 and 540 nm, respectively. At 550 nm, all-trans retinal of the ground state is almost exclusively excited. Here, we found a fast all-trans to 13-cis isomerization process to a hot and spectrally broad P1 photoproduct with a time constant of (100 ± 50) fs, followed by photoproduct relaxation with time constants of (500 ± 100) fs and (5 ± 1) ps. The remaining fraction relaxes back to the parent ground state with time constants of (500 ± 100) fs and (5 ± 1) ps. Upon excitation at 500 nm a mixture of both chromophore conformations is excited, resulting in overlapping reaction dynamics with additional time constants of <300 fs, (1.8 ± 0.3) ps and (90 ± 25) ps. A new photoproduct Q is formed absorbing at around 600 nm. Strong coherent oscillatory signals were found pertaining up to several picoseconds. We determined low frequency modes around 200 cm−1, similar to those reported for bacteriorhodopsin. PMID:26258130 20. Scaling behavior of electronic excitations in assemblies of molecules with degenerate ground states. PubMed Fan, H-J; Perkins, C; Ortoleva, P J 2010-02-11 The behavior of long space-time excitations in many-electron systems with ground state degeneracy is explored via multiscale analysis. The analysis starts with an ansatz for the wave function's dual dependence on the N-electron configuration (i.e., both by direct means and by indirect means via a set of order parameters). It is shown that a Dirac-like equation form of the wave equation emerges in the limit where the ratio epsilon (of the average nearest-neighbor distance to the characteristic length of the long-scale phenomenon of interest) is small. Examples of the long scale are the size of a quantum dot, nanotube, or wavelength of a density disturbance. The velocities in the Dirac-like equation are the transition moments of the single-particle momentum operator connecting degenerate ground states. While detailed band structure and the independent quasi-particle picture could underlie the behavior of some systems (as commonly suggested for graphene), the present scaling law results show it is not necessarily the only explanation. Rather, it can follow from the scaling properties of low-lying, long spatial scale excitations and ground state degeneracy, even in strongly interacting systems. The generality of our findings suggests graphene may be just one of many examples of Dirac-like equation behavior. A preliminary validation of our quantum scaling law for molecular arrays is presented. As our scaling law constitutes a coarse-grained wave equation, path integral or other methods derived from it hold great promise for calibration-free, long-time simulation of many-particle quantum systems. 1. Energy band gap and optical transition of metal ion modified double crossover DNA lattices. PubMed Dugasani, Sreekantha Reddy; Ha, Taewoo; Gnapareddy, Bramaramba; Choi, Kyujin; Lee, Junwye; Kim, Byeonghoon; Kim, Jae Hoon; Park, Sung Ha 2014-10-22 We report on the energy band gap and optical transition of a series of divalent metal ion (Cu(2+), Ni(2+), Zn(2+), and Co(2+)) modified DNA (M-DNA) double crossover (DX) lattices fabricated on fused silica by the substrate-assisted growth (SAG) method. We demonstrate how the degree of coverage of the DX lattices is influenced by the DX monomer concentration and also analyze the band gaps of the M-DNA lattices. The energy band gap of the M-DNA, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), ranges from 4.67 to 4.98 eV as judged by optical transitions. Relative to the band gap of a pristine DNA molecule (4.69 eV), the band gap of the M-DNA lattices increases with metal ion doping up to a critical concentration and then decreases with further doping. Interestingly, except for the case of Ni(2+), the onset of the second absorption band shifts to a lower energy until a critical concentration and then shifts to a higher energy with further increasing the metal ion concentration, which is consistent with the evolution of electrical transport characteristics. Our results show that controllable metal ion doping is an effective method to tune the band gap energy of DNA-based nanostructures. 2. Energy Dependence and Scaling Property of Localization Length near a Gapped Flat Band NASA Astrophysics Data System (ADS) Ge, Li; Tureci, Hakan Using a tight-binding model for a one-dimensional Lieb lattice, we show that the localization length near a gapped flat band behaves differently from the typical Urbach tail in a band gap: instead of reducing monotonically as the energy E moves away from the flat band energy Ef, the presence of the flat band causes a nonmonotonic energy dependence of the localization length. This energy dependence follows a scaling property when the energy is within the spread (W) of uniformly distributed diagonal disorder, i.e. the localization length is only a function of (E-Ef)/W. Several other lattices are compared to distinguish the effect of the flat band on the localization length, where we eliminate, shift, or duplicate the flat band, without changing the dispersion relations of other bands. Using the top right element of the Green's matrix, we derive an analytical relation between the density of states and the localization length, which shines light on these properties of the latter, including a summation rule for its inverse. This work is partially supported by NSF under Grant No. DMR-1506987. 3. Competing ground states of strongly correlated bosons in the Harper-Hofstadter-Mott model NASA Astrophysics Data System (ADS) Natu, Stefan S.; Mueller, Erich J.; Das Sarma, S. 2016-06-01 Using an efficient cluster approach, we study the physics of two-dimensional lattice bosons in a strong magnetic field in the regime where the tunneling is much weaker than the on-site interaction strength. We study both the dilute, hard-core bosons at filling factors much smaller than unity occupation per site and the physics in the vicinity of the superfluid-Mott lobes as the density is tuned away from unity. For hard-core bosons, we carry out extensive numerics for a fixed flux per plaquette ϕ =1 /5 and ϕ =1 /3 . At large flux, the lowest-energy state is a strongly correlated superfluid, analogous to He-4, in which the order parameter is dramatically suppressed, but nonzero. At filling factors ν =1 /2 ,1 , we find competing incompressible states which are metastable. These appear to be commensurate density wave states. For small flux, the situation is reversed and the ground state at ν =1 /2 is an incompressible density wave solid. Here, we find a metastable lattice supersolid phase, where superfluidity and density wave order coexist. We then perform careful numerical studies of the physics near the vicinity of the Mott lobes for ϕ =1 /2 and ϕ =1 /4 . At ϕ =1 /2 , the superfluid ground state has commensurate density wave order. At ϕ =1 /4 , incompressible phases appear outside the Mott lobes at densities n =1.125 and n =1.25 , corresponding to filling fractions ν =1 /2 and 1, respectively. These phases, which are absent in single-site mean-field theory, are metastable and have slightly higher energy than the superfluid, but the energy difference between them shrinks rapidly with increasing cluster size, suggestive of an incompressible ground state. We thus explore the interplay between Mott physics, magnetic Landau levels, and superfluidity, finding a rich phase diagram of competing compressible and incompressible states. 4. Dynamics of a Ground-State Cooled Ion Colliding with Ultracold Atoms NASA Astrophysics Data System (ADS) Meir, Ziv; Sikorsky, Tomas; Ben-shlomi, Ruti; Akerman, Nitzan; Dallal, Yehonatan; Ozeri, Roee 2016-12-01 Ultracold atom-ion mixtures are gaining increasing interest due to their potential applications in ultracold and state-controlled chemistry, quantum computing, and many-body physics. Here, we studied the dynamics of a single ground-state cooled ion during few, to many, Langevin (spiraling) collisions with ultracold atoms. We measured the ion's energy distribution and observed a clear deviation from the Maxwell-Boltzmann distribution, characterized by an exponential tail, to a power-law distribution best described by a Tsallis function. Unlike previous experiments, the energy scale of atom-ion interactions is not determined by either the atomic cloud temperature or the ion's trap residual excess-micromotion energy. Instead, it is determined by the force the atom exerts on the ion during a collision which is then amplified by the trap dynamics. This effect is intrinsic to ion Paul traps and sets the lower bound of atom-ion steady-state interaction energy in these systems. Despite the fact that our system is eventually driven out of the ultracold regime, we are capable of studying quantum effects by limiting the interaction to the first collision when the ion is initialized in the ground state of the trap. 5. Extremal Optimization for Ground States of the Sherrington-Kirkpatrick Spin Glass with Levy Bonds NASA Astrophysics Data System (ADS) Boettcher, Stefan 2013-03-01 Using the Extremal Optimization heuristic (EO),[3] ground states of the SK-spin glass are studied with bonds J distributed according to a Levy distribution P (J) ~ 1 /| J | 1 + α with | J | > 1 and 1 < α < 4 . The variation of the energy densities with α, their finite-size corrections, their fluctuations, and their local field distribution are analyzed and compared with those for the SK model with Gaussian bonds.[4] We find that the energies attain universally the Parisi-energy of the SK when the second moment of P(J) exists (α > 2). They compare favorably with recent one-step replica symmetry breaking predictions well below α = 2 . Near α = 2 , the simulations deviate significantly from theoretical expectations. The finite-size corrections exponent ω decays from the putative SK value ωSK =2/3 already well above α = 2 . The exponent ρ for the scaling of ground state energy fluctuations with system size decays linearly from its SK value for decreasing α and vanishes at α = 1 . Supported through NSF grant DMR-#1207431 6. The ground state of the Frenkel-Kontorova model NASA Astrophysics Data System (ADS) Babushkin, A. Yu.; Abkaryan, A. K.; Dobronets, B. S.; Krasikov, V. S.; Filonov, A. N. 2016-09-01 The continual approximation of the ground state of the discrete Frenkel-Kontorova model is tested using a symmetric algorithm of numerical simulation. A "kaleidoscope effect" is found, which means that the curves representing the dependences of the relative extension of an N-atom chain vary periodically with increasing N. Stairs of structural transitions for N ≫ 1 are analyzed by the channel selection method with the approximation N = ∞. Images of commensurable and incommensurable structures are constructed. The commensurable-incommensurable phase transitions are stepwise. 7. Triaxiality near the 110Ru ground state from Coulomb excitation NASA Astrophysics Data System (ADS) Doherty, D. T.; Allmond, J. M.; Janssens, R. V. F.; Korten, W.; Zhu, S.; Zielińska, M.; Radford, D. C.; Ayangeakaa, A. D.; Bucher, B.; Batchelder, J. C.; Beausang, C. W.; Campbell, C.; Carpenter, M. P.; Cline, D.; Crawford, H. L.; David, H. M.; Delaroche, J. P.; Dickerson, C.; Fallon, P.; Galindo-Uribarri, A.; Kondev, F. G.; Harker, J. L.; Hayes, A. B.; Hendricks, M.; Humby, P.; Girod, M.; Gross, C. J.; Klintefjord, M.; Kolos, K.; Lane, G. J.; Lauritsen, T.; Libert, J.; Macchiavelli, A. O.; Napiorkowski, P. J.; Padilla-Rodal, E.; Pardo, R. C.; Reviol, W.; Sarantites, D. G.; Savard, G.; Seweryniak, D.; Srebrny, J.; Varner, R.; Vondrasek, R.; Wiens, A.; Wilson, E.; Wood, J. L.; Wu, C. Y. 2017-03-01 A multi-step Coulomb excitation measurement with the GRETINA and CHICO2 detector arrays was carried out with a 430-MeV beam of the neutron-rich 110Ru (t1/2 = 12 s) isotope produced at the CARIBU facility. This represents the first successful measurement following the post-acceleration of an unstable isotope of a refractory element. The reduced transition probabilities obtained for levels near the ground state provide strong evidence for a triaxial shape; a conclusion confirmed by comparisons with the results of beyond-mean-field and triaxial rotor model calculations. 8. Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States. PubMed Constantinides, Christos P; Zissimou, Georgia A; Berezin, Andrey A; Ioannou, Theodosia A; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C; Koutentis, Panayiotis A 2015-08-21 Tetraphenylhexaazaanthracene, TPHA-1, is a fluorescent zwitterionic biscyanine with a closed-shell singlet ground state. TPHA-1 overcomes its weak 16π antiaromaticity by partitioning its π system into 6π positive and 10π negative cyanines. The synthesis of TPHA-1 is low yielding and accompanied by two analogous TPHA isomers: the deep red, non-charge-separated, quinoidal TPHA-2, and the deep green TPHA-3 that partitions into two equal but oppositely charged 8π cyanines. The three TPHA isomers are compared. 9. Photoabsorption by ground-state alkali-metal atoms. NASA Technical Reports Server (NTRS) Weisheit, J. C. 1972-01-01 Principal-series oscillator strengths and ground-state photoionization cross sections are computed for sodium, potassium, rubidium, and cesium. The degree of polarization of the photoelectrons is also predicted for each atom. The core-polarization correction to the dipole transition moment is included in all of the calculations, and the spin-orbit perturbation of valence-p-electron orbitals is included in the calculations of the Rb and Cs oscillator strengths and of all the photoionization cross sections. The results are compared with recent measurements. 10. Anharmonicity of the excited octupole band in actinides using supersymmetric quantum mechanics NASA Astrophysics Data System (ADS) Jolos, R. V.; von Brentano, P.; Casten, R. F. 2013-09-01 Background: Low-lying octupole collective excitations play an important role in the description of the structure of nuclei in the actinide region. Ground state alternating parity rotational bands combining both positive and negative parity states are known in several nuclei. However, only recently it has been discovered in 240Pu an excited positive parity rotational band having an octupole nature and demonstrating strong anharmonicity of the octupole motion in the band head energies.Purpose: To suggest a model describing both ground state and excited alternating parity bands, which includes a description of the anharmonic effects in the bandhead excitation energies and can be used to predict the energies of the excited rotational bands of octupole nature and the E1 transition probabilities.Methods: The mathematical technique of the supersymmetric quantum mechanics with a collective Hamiltonian depending only on the octupole collective variable which keeps axial symmetry is used to describe the ground state and excited alternating parity rotational bands.Results: The excitation energies of the states belonging to the lowest negative parity and the excited positive parity bands are calculated for 232Th, 238U, and 240Pu. The E1 transition matrix elements are also calculated for 240Pu.Conclusions: It is shown that the suggested model describes the excitation energies of the states of the lowest negative parity band with the accuracy around 10 keV. The anharmonicity in the bandhead energy of the excited positive parity band is described also. The bandhead energy of the excited positive parity band is described with the accuracy around 100 keV. 11. Quantum Cohesion Oscillation of Electron Ground State in Low Temperature Laser Plasma NASA Technical Reports Server (NTRS) Zhao, Qingxun; Zhang, Ping; Dong, Lifang; Zhang, Kaixi 1996-01-01 The development of radically new technological and economically efficient methods for obtaining chemical products and for producing new materials with specific properties requires the study of physical and chemical processes proceeding at temperature of 10(exp 3) to 10(exp 4) K, temperature range of low temperature plasma. In our paper, by means of Wigner matrix of quantum statistical theory, a formula is derived for the energy of quantum coherent oscillation of electron ground state in laser plasma at low temperature. The collective behavior would be important in ion and ion-molecule reactions. 12. Search for ground state proton emission from sup 65 As and sup 69 Br SciTech Connect Robertson, J.D.; Reiff, J.E.; Lang, T.F.; Moltz, D.M.; Cerny, J. Nuclear Science Division, Lawrence Berkeley Laboratory, University of California, Berkeley, CA ) 1990-11-01 The ground state proton decays of {sup 65}As and {sup 69}Br have been searched for in {sup 28}Si and {sup 32}S bombardments of a natural calcium target. These studies employed a newly developed rapidly rotating recoil-catcher wheel and a low-energy particle-identification telescope. No proton groups that could be assigned to either of these nuclides were observed. The minimum detectable limits indicate that {sup 65}As and {sup 69}Br either decay predominantly by beta emission or have half-lives less than 100 {mu}s. The overall evidence strongly indicates that {sup 65}As predominantly beta decays. 13. Laboratory rotational ground state transitions of NH3D+ and CF+ NASA Astrophysics Data System (ADS) Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S. 2016-09-01 Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR). 14. Fe-substituted indium thiospinels: New intermediate band semiconductors with better absorption of solar energy NASA Astrophysics Data System (ADS) Chen, Ping; Chen, Haijie; Qin, Mingsheng; Yang, Chongyin; Zhao, Wei; Liu, Yufeng; Zhang, Wenqing; Huang, Fuqiang 2013-06-01 The indium thiospinels In2S3 and MgIn2S4 are promising host for the intermediated band (IB) photovoltaic materials due to their ideal band gap value. Here, the optical properties and electronic structure of Fe-doped In2S3 and MgIn2S4 have been investigated. All the Fe-substituted semiconductors exhibit two additional absorption bands at about 0.7 and 1.25 eV, respectively. The results of first-principles calculations revealed that the Fe substituted at the octahedral In site would introduce a partially filled IB into the band gap. Thanks to the formation of IB, the Fe-substituted semiconductors have the ability to absorb the photons with energies below the band gap. With the wide-spectrum absorption of solar energy, these materials possess potential applications in photovoltaic domain. 15. First-principle study of energy band structure of armchair graphene nanoribbons NASA Astrophysics Data System (ADS) Ma, Fei; Guo, Zhankui; Xu, Kewei; Chu, Paul K. 2012-07-01 First-principle calculation is carried out to study the energy band structure of armchair graphene nanoribbons (AGNRs). Hydrogen passivation is found to be crucial to convert the indirect band gaps into direct ones as a result of enhanced interactions between electrons and nuclei at the edge boundaries, as evidenced from the shortened bond length as well as the increased differential charge density. Ribbon width usually leads to the oscillatory variation of band gaps due to quantum confinement no matter hydrogen passivated or not. Mechanical strain may change the crystal symmetry, reduce the overlapping integral of C-C atoms, and hence modify the band gap further, which depends on the specific ribbon width sensitively. In practical applications, those effects will be hybridized to determine the energy band structure and subsequently the electronic properties of graphene. The results can provide insights into the design of carbon-based devices. 16. Theoretical study of the ground-state structures and properties of niobium hydrides under pressure NASA Astrophysics Data System (ADS) Gao, Guoying; Hoffmann, Roald; Ashcroft, N. W.; Liu, Hanyu; Bergara, Aitor; Ma, Yanming 2013-11-01 As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (Tc), and moreover some of its compounds are metals again with very high Tc's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH4 and NbH6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH6. The Nb-Nb separations in NbHn are consistently larger than those found in Nb metal at the respective pressures. The structures found in the ground states of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbHn (n = 1-4), and is as high as 20 in NbH6. NbH4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated Tc ˜ 38 K at 300 GPa. 17. GSGPEs: A MATLAB code for computing the ground state of systems of Gross-Pitaevskii equations NASA Astrophysics Data System (ADS) Caliari, Marco; Rainer, Stefan 2013-03-01 GSGPEs is a Matlab/GNU Octave suite of programs for the computation of the ground state of systems of Gross-Pitaevskii equations. It can compute the ground state in the defocusing case, for any number of equations with harmonic or quasi-harmonic trapping potentials, in spatial dimension one, two or three. The computation is based on a spectral decomposition of the solution into Hermite functions and direct minimization of the energy functional through a Newton-like method with an approximate line-search strategy. Catalogue identifier: AENT_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1417 No. of bytes in distributed program, including test data, etc.: 13673 Distribution format: tar.gz Programming language: Matlab/GNU Octave. Computer: Any supporting Matlab/GNU Octave. Operating system: Any supporting Matlab/GNU Octave. RAM: About 100 MB for a single three-dimensional equation (test run output). Classification: 2.7, 4.9. Nature of problem: A system of Gross-Pitaevskii Equations (GPEs) is used to mathematically model a Bose-Einstein Condensate (BEC) for a mixture of different interacting atomic species. The equations can be used both to compute the ground state solution (i.e., the stationary order parameter that minimizes the energy functional) and to simulate the dynamics. For particular shapes of the traps, three-dimensional BECs can be also simulated by lower dimensional GPEs. Solution method: The ground state of a system of Gross-Pitaevskii equations is computed through a spectral decomposition into Hermite functions and the direct minimization of the energy functional. Running time: About 30 seconds for a single three-dimensional equation with d.o.f. 40 for each spatial direction (test run output). 18. Spatial competition of the ground states in 1111 iron pnictides NASA Astrophysics Data System (ADS) Lang, G.; Veyrat, L.; Gräfe, U.; Hammerath, F.; Paar, D.; Behr, G.; Wurmehl, S.; Grafe, H.-J. 2016-07-01 Using nuclear quadrupole resonance, the phase diagram of 1111 R FeAsO1 -xFx (R =La , Ce, Sm) iron pnictides is constructed as a function of the local charge distribution in the paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Compounds based on magnetic rare earths (Ce, Sm) display a unified behavior, and comparison with La-based compounds reveals the detrimental role of static iron 3 d magnetism on superconductivity, as well as a qualitatively different evolution of the latter at high doping. It is found that the LD-like regions fully account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by superconductivity but limited by dilution effects, in agreement with two-dimensional (2D) (respectively three-dimensional) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic (respectively magnetic). The LD-like regions are not intrinsically supportive of superconductivity, contrary to the HD-like regions, as evidenced by the well-defined Uemura relation between the superconducting transition temperature and the superfluid density when accounting for the proximity effect. This leads us to propose a complete description of the interplay of ground states in 1111 pnictides, where nanoscopic regions compete to establish the ground state through suppression of superconductivity by static magnetism, and extension of superconductivity by proximity effect. 19. Au42: A possible ground-state noble metallic nanotube NASA Astrophysics Data System (ADS) Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng 2008-10-01 A large hollow tubelike Au42 is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au42 cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au32. In the same way, a series of Aun (n =37,42,47,52,57,62,67,72,…, Δn =5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n ɛ[32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically. 20. Au42: a possible ground-state noble metallic nanotube. PubMed Wang, Jing; Ning, Hua; Ma, Qing-Min; Liu, Ying; Li, You-Cheng 2008-10-07 A large hollow tubelike Au(42) is predicted as a new ground-state configuration based on the scalar relativistic density functional theory. The shape of this new Au(42) cluster is similar to a (5,5) single-wall gold nanotube, the two ends of which are capped by half of a fullerenelike Au(32). In the same way, a series of Au(n) (n = 37, 42, 47, 52, 57, 62, 67, 72, ..., Delta n = 5) tubelike structures has been constructed. The highest occupied molecular orbital-lowest unoccupied molecular orbital gaps suggested a significant semiconductor-conductor alternation in n is an element of [32,47]. Similar to the predictions and speculation of Daedalus [D. E. H. Jones, New Sci. 32, 245 (1966); E. Osawa, Superaromaticity (Kagaku, Kyoto, 1970), Vol. 25, pp. 854-863; Z. Yoshida and E. Osawa, Aromaticity Chemical Monograph (Kagaku Dojin, Kyoto, Japan, 1971), Vol. 22, pp. 174-176; D. A. Bochvar and E. G. Gal'pern, Dokl. Akad. Nauk SSSR 209, 610 (1973)], here a large hollow ground-state gold nanotube was predicted theoretically. 1. DNA-DNA interaction beyond the ground state NASA Astrophysics Data System (ADS) Lee, D. J.; Wynveen, A.; Kornyshev, A. A. 2004-11-01 The electrostatic interaction potential between DNA duplexes in solution is a basis for the statistical mechanics of columnar DNA assemblies. It may also play an important role in recombination of homologous genes. We develop a theory of this interaction that includes thermal torsional fluctuations of DNA using field-theoretical methods and Monte Carlo simulations. The theory extends and rationalizes the earlier suggested variational approach which was developed in the context of a ground state theory of interaction of nonhomologous duplexes. It shows that the heuristic variational theory is equivalent to the Hartree self-consistent field approximation. By comparison of the Hartree approximation with an exact solution based on the QM analogy of path integrals, as well as Monte Carlo simulations, we show that this easily analytically-tractable approximation works very well in most cases. Thermal fluctuations do not remove the ability of DNA molecules to attract each other at favorable azimuthal conformations, neither do they wash out the possibility of electrostatic “snap-shot” recognition of homologous sequences, considered earlier on the basis of ground state calculations. At short distances DNA molecules undergo a “torsional alignment transition,” which is first order for nonhomologous DNA and weaker order for homologous sequences. 2. The valence-fluctuating ground state of plutonium DOE PAGES Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; ... 2015-07-10 A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less 3. Nuclear Magnetic Moment of the {sup 57}Cu Ground State SciTech Connect Minamisono, K.; Mertzimekis, T.J.; Pereira, J.; Mantica, P.F.; Pinter, J.S.; Stoker, J.B.; Tomlin, B.E.; Weerasiri, R.R.; Davies, A.D.; Hass, M.; Rogers, W.F. 2006-03-17 The nuclear magnetic moment of the ground state of {sup 57}Cu(I{sup {pi}}=3/2{sup -},T{sub 1/2}=196.3 ms) has been measured to be vertical bar {mu}({sup 57}Cu) vertical bar =(2.00{+-}0.05){mu}{sub N} using the {beta}-NMR technique. Together with the known magnetic moment of the mirror partner {sup 57}Ni, the spin expectation value was extracted as <{sigma}{sigma}{sub z}>=-0.78{+-}0.13. This is the heaviest isospin T=1/2 mirror pair above the {sup 40}Ca region for which both ground state magnetic moments have been determined. The discrepancy between the present results and shell-model calculations in the full fp shell giving {mu}({sup 57}Cu){approx}2.4{mu}{sub N} and <{sigma}{sigma}{sub z}>{approx}0.5 implies significant shell breaking at {sup 56}Ni with the neutron number N=28. 4. DNA-DNA interaction beyond the ground state. PubMed Lee, D J; Wynveen, A; Kornyshev, A A 2004-11-01 The electrostatic interaction potential between DNA duplexes in solution is a basis for the statistical mechanics of columnar DNA assemblies. It may also play an important role in recombination of homologous genes. We develop a theory of this interaction that includes thermal torsional fluctuations of DNA using field-theoretical methods and Monte Carlo simulations. The theory extends and rationalizes the earlier suggested variational approach which was developed in the context of a ground state theory of interaction of nonhomologous duplexes. It shows that the heuristic variational theory is equivalent to the Hartree self-consistent field approximation. By comparison of the Hartree approximation with an exact solution based on the QM analogy of path integrals, as well as Monte Carlo simulations, we show that this easily analytically-tractable approximation works very well in most cases. Thermal fluctuations do not remove the ability of DNA molecules to attract each other at favorable azimuthal conformations, neither do they wash out the possibility of electrostatic "snap-shot" recognition of homologous sequences, considered earlier on the basis of ground state calculations. At short distances DNA molecules undergo a "torsional alignment transition," which is first order for nonhomologous DNA and weaker order for homologous sequences. 5. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers DOE PAGES Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; ... 2015-06-16 Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperaturemore » of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena.« less 6. Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers SciTech Connect Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di 2015-06-16 Layered transition-metal trichalcogenides with the chemical formula ABX3 have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J2 and J3) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe3 is an antiferromagnet with a zigzag spin texture due to significant contribution from J3, whereas CrGeTe3 is a ferromagnet with a Curie temperature of 106 K. Monolayers of Mn compounds (MnPS3 and MnPSe3) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX3 can be a promising platform to explore two-dimensional magnetic phenomena. 7. Ground states of fermionic lattice Hamiltonians with permutation symmetry NASA Astrophysics Data System (ADS) Kraus, Christina V.; Lewenstein, Maciej; Cirac, J. Ignacio 2013-08-01 We study the ground states of lattice Hamiltonians that are invariant under permutations, in the limit where the number of lattice sites N→∞. For spin systems, these are product states, a fact that follows directly from the quantum de Finetti theorem. For fermionic systems, however, the problem is very different, since mode operators acting on different sites do not commute, but anticommute. We construct a family of fermionic states, F, from which such ground states can be easily computed. They are characterized by few parameters whose number only depends on M, the number of modes per lattice site. We also give an explicit construction for M=1,2. In the first case, F is contained in the set of Gaussian states, whereas in the second it is not. Inspired by that construction, we build a set of fermionic variational wave functions, and apply it to the Fermi-Hubbard model in two spatial dimensions, obtaining results that go beyond the generalized Hartree-Fock theory. 8. Ground-state statistics of directed polymers with heavy-tailed disorder. PubMed Gueudre, Thomas; Le Doussal, Pierre; Bouchaud, Jean-Philippe; Rosso, Alberto 2015-06-01 In this mostly numerical study, we reconsider the statistical properties of the ground state of a directed polymer in a d=1+1 "hilly" disorder landscape, i.e., when the quenched disorder has power-law tails. When disorder is Gaussian, the polymer minimizes its total energy through a collective optimization, where the energy of each visited site only weakly contributes to the total. Conversely, a hilly landscape forces the polymer to distort and explore a larger portion of space to reach some particularly deep energy sites. As soon as the fifth moment of the disorder diverges, this mechanism radically changes the standard Kardar-Parisi-Zhang scaling behavior of the directed polymer, and new exponents prevail. After confirming again that the Flory argument accurately predicts these exponents in the tail-dominated phase, we investigate several other statistical features of the ground state that shed light on this unusual transition and on the accuracy of the Flory argument. We underline the theoretical challenge posed by this situation, which paradoxically becomes even more acute above the upper critical dimension. 9. Origin of the Tetragonal Ground State of Heusler Compounds NASA Astrophysics Data System (ADS) Faleev, Sergey V.; Ferrante, Yari; Jeong, Jaewoo; Samant, Mahesh G.; Jones, Barbara; Parkin, Stuart S. P. 2017-03-01 We describe the general mechanism of tetragonal distortion in Heusler compounds X2Y Z . From 286 compounds studied using density-functional theory, 62% are found to be tetragonal at zero temperature. Such a large share of compounds with tetragonal distortions can be explained by the peak-and-valley character of the density of states (DOS) of these compounds in the cubic phase (arising from localized d bands and van Hove singularities) in conjunction with a smooth shift of peaky DOS structure relative to the Fermi energy, EF, when valence electrons are added to the system. A shift of the DOS in the Y or Z series leads to an alternation of stable and nonstable cubic phases that depends on the value of the DOS at EF in the cubic phase. Groups of compounds with a large share of tetragonal distortions are identified and explained. 10. Spins, Parity, Excitation Energies, and Octupole Structure of an Excited Superdeformed Band in {sup 194}Hg and Implications for Identical Bands SciTech Connect Hackman, G.; Khoo, T.L.; Carpenter, M.P.; Lauritsen, T.; Calderin, I.J.; Janssens, R.V.; Ackermann, D.; Ahmad, I.; Agarwala, S.; Blumenthal, D.J.; Fischer, S.M.; Nisius, D.; Reiter, P.; Young, J.; Amro, H.; Lopez-Martens, A.; Hannachi, F.; Korichi, A.; Amro, H.; Moore, E.F.; Lee, I.Y.; Macchiavelli, A.O.; Do Nakatsukasa, T. 1997-11-01 An excited superdeformed band in {sup 194}Hg , observed to decay directly to both normal-deformed and superdeformed yrast states, is proposed to be a K{sup {pi}}=2{sup {minus}} octupole vibrational band, based on its excitation energies, spins, and likely parity. The transition energies are identical to those of the yrast superdeformed band in {sup 192}Hg , but originate from levels with different spins and parities. The evolution of transition energies with spin suggests that cancellations between pairing and particle alignment are partly responsible for the identical transition energies. {copyright} {ital 1997} {ital The American Physical Society} 11. High-resolution Fourier-transform infrared spectroscopy of the Coriolis coupled ground state and ν7 mode of ketenimine. PubMed Bane, Michael K; Robertson, Evan G; Thompson, Christopher D; Medcraft, Chris; Appadoo, Dominique R T; McNaughton, Don 2011-06-21 High resolution FTIR spectra of the short lived species ketenimine have been recorded in the regions 390-1300 cm(-1) and 20-110 cm(-1) using synchrotron radiation. Two thousand six hundred sixty transitions of the ν(7) band centered at 693 cm(-1) and 126 far-IR rotational transitions have been assigned. Rotational and centrifugal distortion parameters for the ν(7) mode were determined and local Fermi and b-axis Coriolis interactions with 2ν(12) are treated. A further refinement of the ground state, ν(12) and ν(8) parameters was also achieved, including the treatment of previously unrecognized ac-axis and ab-axis second order perturbations to the ground state. 12. Oligomeric state of human erythrocyte band 3 measured by fluorescence resonance energy homotransfer. PubMed Central Blackman, S M; Piston, D W; Beth, A H 1998-01-01 The oligomeric state of the erythrocyte anion exchange protein, band 3, has been assayed by resonance energy homotransfer. Homotransfer between oligomeric subunits, labeled with eosin-5-maleimide at Lys430 in the transmembrane domain, has been demonstrated by steady-state and time-resolved fluorescence spectroscopy, and is readily observed by its depolarization of the eosin fluorescence. Polarized fluorescence measurements of HPLC-purified band 3 oligomers indicate that eosin homotransfer increases progressively with increasing species size. This shows that homotransfer also occurs between labeled band 3 dimers as well as within the dimers, making fluorescence anisotropy measurements sensitive to band 3 self-association. Treatment of ghost membranes with either Zn2+ or melittin, agents that cluster band 3, significantly decreases the anisotropy as a result of the increased homotransfer within the band 3 clusters. By comparison with the anisotropy of species of known oligomeric state, the anisotropy of erythrocyte ghost membranes at 37 degrees C is consistent with dimeric and/or tetrameric band 3, and does not require postulation of a fraction of large clusters. Proteolytic removal of the cytoplasmic domain of band 3, which significantly increases the rotational mobility of the transmembrane domain, does not affect its oligomeric state, as reported by eosin homotransfer. These results support a model in which interaction with the membrane skeleton restricts the mobility of band 3 without significantly altering its self-association state. PMID:9675213 13. Energy Band and Josephson Dynamics of Spin-Orbit Coupled Bose-Einstein Condensates NASA Astrophysics Data System (ADS) Zhang, Xin; Yu, Zi-Fa; Xue, Ju-Kui 2015-10-01 We theoretically investigate the energy band structure and Josephson dynamics of a spin-orbit coupled Bose-Einstein condensate in a double-well potential. We study the energy band structure and the corresponding tunneling dynamics of the system by properly adjusting the SO coupling, Raman coupling, Zeeman field and atomic interactions. The coupled effects of SO coupling, Raman coupling, Zeeman field and atomic interactions lead to the appearance of complex energy band structure including the loop structure. Particularly, the emergence of the loop structure in energy band also depends on SO coupling, Raman coupling, Zeeman field and atomic interactions. Correspondingly, the Josephson dynamics of the system are strongly related to the energy band structure. Especially, the emergence of the loop structure results in complex tunneling dynamics, including suppression-revival transitions and self-trapping of atoms transfer between two spin states and two wells. This engineering provides a possible means for studying energy level and corresponding dynamics of two-species SO coupled BECs. Supported by the National Natural Science Foundation of China under Grant Nos. 11274255 and 11305132, by Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, by the Natural Science Foundation of Gansu province under Grant No. 2011GS04358, and by Creation of Science and Technology of Northwest Normal University under Grant Nos. NWNU-KJCXGC-03-48, NWNU-LKQN-12-12 14. Thermalization of fast cesium 5D{sub 3sol2} atoms in collisions with ground-state cesium atoms SciTech Connect Marks, A.; Hickman, A. P.; Huennekens, J.; Streater, A. D. 2005-01-01 We have investigated collisions involving fast, excited Cs atoms produced by photodissociating Cs{sub 2} molecules with a pulsed dye laser. The velocities of the atoms in the 5D state formed by the process Cs{sub 2}(X {sup 1}{sigma}{sub g}{sup +})+({Dirac_h}/2{pi}){omega}{sub pump}{yields}Cs{sub 2}{sup *}{yields}Cs(5D)+Cs(6S) are much greater than typical thermal velocities associated with the cell temperature. Using a narrow-band cw probe laser to observe the increased Doppler broadening of the 5D{sub 3/2}{yields}5F{sub 5/2} excitation line shape, we are able to monitor the time evolution of the velocity distribution of these 5D atoms. We analyze the data using a model that predicts the time-dependent excitation line shape of the fast atoms. Because the photons used to dissociate the molecules have a well-defined energy, the velocity distribution of the excited atoms in the early time after they are produced can be fairly well determined. Over time, velocity-changing collisions with ground-state Cs atoms cause the velocity distribution of excited atoms to approach the thermal limit. An analysis based on the strong-collision model leads to a prediction that the observed line shape at intermediate times will be a linear combination of contributions from distinct 'fast' and 'thermalized' atomic populations. By fitting our data to this model, a rate coefficient for velocity-changing collisions of fast Cs(5D{sub 3/2}) atoms with ground-state Cs atoms has been determined. The result k{sub VCC}=(6.1{+-}1.2)x10{sup -10} cm{sup 3} s{sup -1} corresponds to an effective velocity-changing collision cross section of {sigma}{sub VCC}{sup Cs,eff}=(1.2{+-}0.2)x10{sup -14} cm{sup 2}. 15. Strain-Induced Energy Band Gap Opening in Two-Dimensional Bilayered Silicon Film NASA Astrophysics Data System (ADS) Ji, Z.; Zhou, R.; Lew Yan Voon, L. C.; Zhuang, Y. 2016-10-01 This work presents a theoretical study of the structural and electronic properties of bilayered silicon film (BiSF) under in-plane biaxial strain/stress using density functional theory (DFT). Atomic structures of the two-dimensional (2-D) silicon films are optimized by using both the local-density approximation (LDA) and generalized gradient approximation (GGA). In the absence of strain/stress, five buckled hexagonal honeycomb structures of the BiSF with triangular lattice have been obtained as local energy minima, and their structural stability has been verified. These structures present a Dirac-cone shaped energy band diagram with zero energy band gaps. Applying a tensile biaxial strain leads to a reduction of the buckling height. Atomically flat structures with zero buckling height have been observed when the AA-stacking structures are under a critical biaxial strain. Increase of the strain between 10.7% and 15.4% results in a band-gap opening with a maximum energy band gap opening of ˜0.17 eV, obtained when a 14.3% strain is applied. Energy band diagrams, electron transmission efficiency, and the charge transport property are calculated. Additionally, an asymmetric energetically favorable atomic structure of BiSF shows a non-zero band gap in the absence of strain/stress and a maximum band gap of 0.15 eV as a -1.71% compressive strain is applied. Both tensile and compressive strain/stress can lead to a band gap opening in the asymmetric structure. 16. Hartree-Fock many-body perturbation theory for nuclear ground-states NASA Astrophysics Data System (ADS) Tichai, Alexander; Langhammer, Joachim; Binder, Sven; Roth, Robert 2016-05-01 We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree-Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost. 17. Electronic energy band structure of the double perovskite Ba2MnWO6. PubMed Fujioka, Yukari; Frantti, Johannes; Nieminen, Risto M 2008-06-05 The electronic and magnetic structures of the double perovskite oxide Ba 2MnWO6 (BMW) were determined by employing the density functional theory within the generalized gradient approximation (GGA) + U approach. BMW is considered a prototype double perovskite due to its high degree of B-site ordering and is a good case study for making a comparison between computations and experiments. By adjusting the U-parameter, the electronic energy band structure and magnetic properties, which were consistent with the experimental results, were obtained. These computations revealed that the valence bands are mainly formed from Mn 3d and O 2p states, while the conduction bands are derived from W 5d and O 2p states. The localized bands composed from Mn 3d states are located in the bandgap. The results imply that the formation of polarons in the conduction band initiate the resonance Raman modes observed as a series of equidistant peaks. 18. Negative Ion Photoelectron Spectroscopy Confirms the Prediction that (CO)5 and (CO)6 Each Has a Singlet Ground State SciTech Connect Bao, Xiaoguang; Hrovat, David; Borden, Weston; Wang, Xue B. 2013-03-20 Cyclobutane-1,2,3,4-tetraone has been both predicted and found to have a triplet ground state, in which a b2g MO and an a2u MO is each singly occupied. In contrast, (CO)5 and (CO)6 have each been predicted to have a singlet ground state. This prediction has been tested by generating the (CO)5 - and (CO)6 - anions in the gas-phase by electrospray vaporization of solutions of, respectively, the croconate (CO)52- and rhodizonate (CO)62- dianions. The negative ion photoelectron (NIPE) spectra of the (CO)5•- radical anion give electron affinity (EA) = 3.830 eV and a singlet ground state for (CO)5, with the triplet higher in energy by 0.850 eV (19.6 kcal/mol). The NIPE spectra of the (CO)6•- radical anion give EA = 3.785 eV and a singlet ground state for (CO)6, with the triplet higher in energy by 0.915 eV (21.1 kcal/mol). (RO)CCSD(T)/aug-cc-pVTZ//(U)B3LYP/6-311+G(2df) calculations give EA values that are only ca. 1 kcal/mol lower than those measured and EST values that are only 2 - 3 kcal/mol higher than those obtained from the NIPE spectra. Thus, the calculations support the interpretations of the NIPE spectra and the finding, based on the spectra, that (CO)5 and (CO)6 both have a singlet ground state. 19. Electronic absorption and ground state structure of carotenoid molecules. PubMed Mendes-Pinto, Maria M; Sansiaume, Elodie; Hashimoto, Hideki; Pascal, Andrew A; Gall, Andrew; Robert, Bruno 2013-09-26 Predicting the complete electronic structure of carotenoid molecules remains an extremely complex problem, particularly in anisotropic media such as proteins. In this paper, we address the electronic properties of nine relatively simple carotenoids by the combined use of electronic absorption and resonance Raman spectroscopies. Linear carotenoids exhibit an excellent correlation between (i) the inverse of their conjugation chain length N, (ii) the energy of their S0 → S2 electronic transition, and (iii) the position of their ν1 Raman band (corresponding to the stretching mode of their conjugated C═C bonds). For cyclic carotenoids such as β-carotene, this correlation is also observed between the latter two parameters (S0 → S2 energy and ν1 frequency), whereas their "nominal" conjugation length N does not follow the same relationship. We conclude that β-carotene and cyclic carotenoids in general exhibit a shorter effective conjugation length than that expected from their chemical structure. In addition, the effect of solvent polarizability on these molecular parameters was investigated for four of the carotenoids used in this study. We demonstrate that resonance Raman spectroscopy can discriminate between the different effects underlying shifts in the S0 → S2 transition of carotenoid molecules. 20. First resonant tunneling via a light-hole ground state NASA Astrophysics Data System (ADS) Lampin, J. F.; Mollot, F. 1998-07-01 We report the demonstration of resonant tunneling of light-holes through an AlAs/GaAs 0.7P 0.3 double-barrier heterostructure. The tensile strain in the quantum well reverses the order of the light- and heavy-hole levels, the first light-hole level becoming the ground state. The I( V) characteristics are measured at different temperatures and compared to those of a standard AlAs/GaAs unstrained structure. The peak current density of the first light-hole resonance and its peak-to-valley current ratio are enhanced. They reach 28 A/cm 2 and 3.4 : 1 at 15 K. A negative differential resistance is observed up to 250 K. 1. Tuning the magnetic ground state of a triangular lattice system SciTech Connect Garlea, Vasile O; Savici, Andrei T; Jin, Rongying 2011-01-01 The anisotropic triangular lattice of the crednerite system Cu(Mn_{1-x}$Cu$_{x}$)O$_{2}is used as a basic model for studying the influence of spin disorder on the ground state properties of a two-dimensional frustrated antiferromagnet. Neutron diffraction measurements show that the undoped phase (x=0) undergoes a transition to antiferromagnetic long-range order that is stabilized by a frustration-relieving structural distortion. Small deviation from the stoichiometric composition alters the magnetoelastic characteristics and reduces the effective dimensionality of the magnetic lattice. Upon increasing the doping level, the interlayer coupling changes from antiferromagnetic to ferromagnetic, while the structural distortion is fully suppressed. Concomitantly, the long-range magnetic order is gradually transformed into a two-dimensional order. 2. Absence of Quantum Time Crystals in Ground States NASA Astrophysics Data System (ADS) Watanabe, Haruki; Oshikawa, Masaki 2015-03-01 In analogy with crystalline solids around us, Wilczek recently proposed the idea of time crystals'' as phases that spontaneously break the continuous time translation into a discrete subgroup. The proposal stimulated further studies and vigorous debates whether it can be realized in a physical system. However, a precise definition of the time crystal is needed to resolve the issue. Here we first present a definition of time crystals based on the time-dependent correlation functions of the order parameter. We then prove a no-go theorem that rules out the possibility of time crystals defined as such, in the ground state of a general Hamiltonian which consists of only short-range interactions. 3. NEW GROUND-STATE MEASUREMENTS OF ETHYL CYANIDE SciTech Connect Brauer, Carolyn S.; Pearson, John C.; Drouin, Brian J.; Yu, Shanshan 2009-09-01 The spectrum of ethyl cyanide, or propionitrile (CH{sub 3}CH{sub 2}CN), has been repeatedly observed in the interstellar medium with large column densities and surprisingly high temperatures in hot core sources. The construction of new, more sensitive, observatories accessing higher frequencies such as Herschel, ALMA, and SOFIA have made it important to extend the laboratory data for ethyl cyanide to coincide with the capabilities of the new instruments. We report extensions of the laboratory measurements of the rotational spectrum of ethyl cyanide in its ground vibrational state to 1.6 THz. A global analysis of the ground state, which includes all of the previous data and 3356 newly assigned transitions, has been fitted to within experimental error to J = 132, K = 36, using both Watson A-reduced and Watson S-reduced Hamiltonians. 4. Cloning and variation of ground state intestinal stem cells. PubMed Wang, Xia; Yamamoto, Yusuke; Wilson, Lane H; Zhang, Ting; Howitt, Brooke E; Farrow, Melissa A; Kern, Florian; Ning, Gang; Hong, Yue; Khor, Chiea Chuen; Chevalier, Benoit; Bertrand, Denis; Wu, Lingyan; Nagarajan, Niranjan; Sylvester, Francisco A; Hyams, Jeffrey S; Devers, Thomas; Bronson, Roderick; Lacy, D Borden; Ho, Khek Yu; Crum, Christopher P; McKeon, Frank; Xian, Wa 2015-06-11 Stem cells of the gastrointestinal tract, pancreas, liver and other columnar epithelia collectively resist cloning in their elemental states. Here we demonstrate the cloning and propagation of highly clonogenic, 'ground state' stem cells of the human intestine and colon. We show that derived stem-cell pedigrees sustain limited copy number and sequence variation despite extensive serial passaging and display exquisitely precise, cell-autonomous commitment to epithelial differentiation consistent with their origins along the intestinal tract. This developmentally patterned and epigenetically maintained commitment of stem cells is likely to enforce the functional specificity of the adult intestinal tract. Using clonally derived colonic epithelia, we show that toxins A or B of the enteric pathogen Clostridium difficile recapitulate the salient features of pseudomembranous colitis. The stability of the epigenetic commitment programs of these stem cells, coupled with their unlimited replicative expansion and maintained clonogenicity, suggests certain advantages for their use in disease modelling and regenerative medicine. 5. Effects of optical band gap energy, band tail energy and particle shape on photocatalytic activities of different ZnO nanostructures prepared by a hydrothermal method NASA Astrophysics Data System (ADS) Klubnuan, Sarunya; Suwanboon, Sumetha; Amornpitoksuk, Pongsaton 2016-03-01 The dependence of the crystallite size and the band tail energy on the optical properties, particle shape and oxygen vacancy of different ZnO nanostructures to catalyse photocatalytic degradation was investigated. The ZnO nanoplatelets and mesh-like ZnO lamellae were synthesized from the PEO19-b-PPO3 modified zinc acetate dihydrate using aqueous KOH and CO(NH2)2 solutions, respectively via a hydrothermal method. The band tail energy of the ZnO nanostructures had more influence on the band gap energy than the crystallite size. The photocatalytic degradation of methylene blue increased as a function of the irradiation time, the amount of oxygen vacancy and the intensity of the (0 0 0 2) plane. The ZnO nanoplatelets exhibited a better photocatalytic degradation of methylene blue than the mesh-like ZnO lamellae due to the migration of the photoelectrons and holes to the (0 0 0 1) and (0 0 0 -1) planes, respectively under the internal electric field, that resulted in the enhancement of the photocatalytic activities. 6. High-resolution infrared study of AsH 2D: The stretching fundamental bands ν1/ ν5 and ν2 NASA Astrophysics Data System (ADS) Ulenikov, O. N.; Bekhtereva, E. S.; Yukhnik, Yu. B.; Vershinina, O. G.; Jerzembeck, W.; Bürger, H. 2008-11-01 High-resolution (ca. 0.0025 cm -1) Fourier transform infrared spectra of AsH 2D were recorded in the regions of the As-H and As-D stretching fundamental bands ν1/ ν5 and ν2, respectively, and analyzed. Strong resonance interactions between the bands ν1 and ν5, and also between the band ν2 and the bending overtone band 2 ν4 were established. From transitions observed in the ν1 and ν5 bands ground state rotational energies for larger values of rotational quantum numbers than previously available could be determined. Thereof improved ground state rotational parameters were derived. More than 3200 assigned transitions corresponding to 1059 upper state energy levels which were almost equally distributed over the three stretching states were fitted with an rms-deviation of 0.00031 cm -1, which corresponds to experimental precision. 7. High-Energy Anomaly in the Band Dispersion of the Ruthenate Superconductor NASA Astrophysics Data System (ADS) Iwasawa, H.; Yoshida, Y.; Hase, I.; Shimada, K.; Namatame, H.; Taniguchi, M.; Aiura, Y. 2012-08-01 We reveal a “high-energy anomaly” (HEA) in the band dispersion of the unconventional ruthenate superconductor Sr2RuO4, by means of high-resolution angle-resolved photoemission spectroscopy (ARPES) with tunable energy and polarization of incident photons. This observation provides another class of correlated materials exhibiting this anomaly beyond high-Tc cuprates. We demonstrate that two distinct types of band renormalization associated with and without the HEA occur as a natural consequence of the energetics in the bandwidth and the energy scale of the HEA. Our results are well reproduced by a simple analytical form of the self-energy based on the Fermi-liquid theory, indicating that the HEA exists at a characteristic energy scale of the multielectron excitations. We propose that the HEA universally emerges if the systems have such a characteristic energy scale inside of the bandwidth. 8. Ground-state thermodynamics of bistable redox-active donor-acceptor mechanically interlocked molecules. PubMed Fahrenbach, Albert C; Bruns, Carson J; Cao, Dennis; Stoddart, J Fraser 2012-09-18 Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many chemists have designed, synthesized, and investigated artificial molecular systems that also express controllable motions within molecules. Using bistable mechanically interlocked molecules (MIMs), based on donor-acceptor recognition motifs, we have sought to imitate the sophisticated nanoscale machines present in living systems. In this Account, we analyze the thermodynamic characteristics of a series of redox-switchable [2]rotaxanes and [2]catenanes. Control and understanding of the relative intramolecular movements of components in MIMs have been vital in the development of a variety of applications of these compounds ranging from molecular electronic devices to drug delivery systems. These bistable donor-acceptor MIMs undergo redox-activated switching between two isomeric states. Under ambient conditions, the dominant translational isomer, the ground-state coconformation (GSCC), is in equilibrium with the less favored translational isomer, the metastable-state coconformation (MSCC). By manipulating the redox state of the recognition site associated with the GSCC, we can stimulate the relative movements of the components in these bistable MIMs. The thermodynamic parameters of model host-guest complexes provide a good starting point to rationalize the ratio of GSCC to MSCC at equilibrium. The bistable [2]rotaxanes show a strong correlation between the relative free energies of model complexes and the ground-state distribution constants (K(GS)). This relationship does not always hold for bistable [2]catenanes, most likely because of the additional steric and electronic constraints present when the two rings are mechanically interlocked with each other 9. Including the relativistic kinetic energy in a spline-augmented plane-wave band calculation SciTech Connect Fehrenbach, G.M.; Schmidt, G. 1997-03-01 The first-order relativistic correction to the kinetic energy of an electron, the mass-velocity term, is not bounded from below. It can, therefore, not be used within a variational framework. To overcome this deficiency we developed a method to include the entire relativistic kinetic energy {radical}(p{sup 2}c{sup 2}+m{sub 0}{sup 2}c{sup 4}){minus}m{sub 0}c{sup 2} in a spline-augmented plane-wave band calculation. The first results for silver are quite promising, especially for d and p states: The analysis of the energies of the core states as well as of the valence band structure suggests that the energies of d bands are reproduced within 1 mRy. However, the combination of the relativistic kinetic energy with the Darwin term leads to energies which are too low for s-like valence states by 10 mRy. Therefore, the s and d valence band complex is spread out and the Fermi level is lowered by the same amount as the s states. We expect to overcome these deficiencies in future investigations by using a alternative form of the relativistic potential correction along the lines proposed by Douglas and Kroll. {copyright} {ital 1997} {ital The American Physical Society} 10. First-Principles Study of Electronic Structure and Ground-State Properties of Alkali-Metal Selenides and Tellurides (M2A) [M: Li, Na, k; a: Se, Te NASA Astrophysics Data System (ADS) Eithiraj, R. D.; Jaiganesh, G.; Kalpana, G. First-principles calculations have been performed to investigate the electronic structure and ground-state properties of alkali-metal Selenides (M2Se) and Tellurides (M2Te) [M: Li, Na, K] using the Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) method. The exchange correlation energy is described within the local density approximation (LDA) using the von Barth and Hedin parameterization scheme. At ambient conditions, these compounds are found to crystallize in the face center cubic antifluorite (anti-CaF2-type) structure. Ground-state properties such as total energy, equilibrium lattice parameter, and bulk modulus are calculated for these compounds. The calculated equilibrium lattice parameter is in agreement with experimental result. From the electronic structure calculations, we find that Li2Se, Li2Te, K2Se, and K2Te are indirect bandgap semiconductors, whereas Na2Se and Na2Te are direct bandgap semiconductors. The present results are compared with the earlier results of series of alkali-metal sulfides (M2S) and alkali-metal oxides (M2O), allowing us to make predictions about the total energy, bulk modulus, valence-band width, and bandgap behavior of the rest of the alkali-chalcogenide crystals. 11. Strategic Energy Management Plan for the Santa Ynez Band of Chumash Indians SciTech Connect Davenport, Lars; Smythe, Louisa; Sarquilla, Lindsey; Ferguson, Kelly 2015-03-27 This plan outlines the Santa Ynez Band of Chumash Indians’ comprehensive energy management strategy including an assessment of current practices, a commitment to improving energy performance and reducing overall energy use, and recommended actions to achieve these goals. Vision Statement The primary objective of the Strategic Energy Management Plan is to implement energy efficiency, energy security, conservation, education, and renewable energy projects that align with the economic goals and cultural values of the community to improve the health and welfare of the tribe. The intended outcomes of implementing the energy plan include job creation, capacity building, and reduced energy costs for tribal community members, and tribal operations. By encouraging energy independence and local power production the plan will promote self-sufficiency. Mission & Objectives The Strategic Energy Plan will provide information and suggestions to guide tribal decision-making and provide a foundation for effective management of energy resources within the Santa Ynez Band of Chumash Indians (SYBCI) community. The objectives of developing this plan include; Assess current energy demand and costs of all tribal enterprises, offices, and facilities; Provide a baseline assessment of the SYBCI’s energy resources so that future progress can be clearly and consistently measured, and current usage better understood; Project future energy demand; Establish a system for centralized, ongoing tracking and analysis of tribal energy data that is applicable across sectors, facilities, and activities; Develop a unifying vision that is consistent with the tribe’s long-term cultural, social, environmental, and economic goals; Identify and evaluate the potential of opportunities for development of long-term, cost effective energy sources, such as renewable energy, energy efficiency and conservation, and other feasible supply- and demand-side options; and Build the SYBCI’s capacity for 12. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state. PubMed Morini, Filippo; Watanabe, Noboru; Kojima, Masataka; Deleuze, Michael Simon; Takahashi, Masahiko 2015-10-07 The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b1, 6a1, 4b2, and 1a2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A1, B1, and B2 symmetries, which correspond to C-H stretching and H-C-H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing. 13. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state SciTech Connect Morini, Filippo; Deleuze, Michael Simon; Watanabe, Noboru; Kojima, Masataka; Takahashi, Masahiko 2015-10-07 The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b{sub 1}, 6a{sub 1}, 4b{sub 2}, and 1a{sub 2} orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A{sub 1}, B{sub 1}, and B{sub 2} symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing. 14. Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids SciTech Connect Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco 2014-01-15 We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength. 15. Static Properties and Stark Effect of the Ground State of the HD Molecular Ion NASA Technical Reports Server (NTRS) Bhatia, A. K.; Drachman, Richard J. 1999-01-01 We have calculated static properties of the ground state of the HD(+) ion and its lowest-lying P-state without making use of the Born-Oppenheimer approximation, as was done in the case of H2(+) and D2(+) [Phys. Rev. A 58, 2787 (1998)]. The ion is treated as a three-body system whose ground state is spherically symmetric. The wavefunction is of generalized Hylleraas type, but it is necessary to include high powers of the internuclear distance to localize the nuclear motion. We obtain good values of the energies of the ground S-state and lowest P-state and compare them with earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability was then calculated using second-order perturbation theory with intermediate P pseudostates. Since the nuclei in HD(+) are not of equal mass there is dipole coupling between the lowest two rotational states, which are almost degenerate. This situation is carefully analyzed, and the Stark shift is calculated variationally as a function of the applied electric field. 16. The thermodynamic and ground state properties of the TIP4P water octamer. PubMed Asare, E; Musah, A-R; Curotto, E; Freeman, David L; Doll, J D 2009-11-14 Several stochastic simulations of the TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)] water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for the diffusion Monte Carlo algorithm is obtained by optimizing a simple wave function using variational Monte Carlo enhanced with parallel tempering to overcome quasiergodicity problems. The quantum heat capacity of the TIP4P octamer contains a pronounced melting peak at 160 K, about 50 K lower than the classical melting peak. The zero point energy of the TIP4P water octamer is 0.0348+/-0.0002 hartree. By characterizing several large samples of configurations visited by both guided and unguided diffusion walks, we determine that both the TIP4P and the SPC [H. J. C. Berendsen, J. P. Postma, W. F. von Gunsteren, and J. Hermans, (Intermolecular Forces, Reidel, 1981). p. 331] octamer have a ground state wave functions predominantly contained within the D(2d) basin of attraction. This result contrasts with the structure of the global minimum for the TIP4P potential, which is an S(4) cube. Comparisons of the thermodynamic and ground-state properties are made with the SPC octamer as well. 17. Exploring ground states and excited states of spin-1 Bose-Einstein condensates by continuation methods SciTech Connect Chen, Jen-Hao; Chern, I-Liang; Wang Weichung 2011-03-20 A pseudo-arclength continuation method (PACM) is employed to compute the ground state and excited state solutions of spin-1 Bose-Einstein condensates (BEC). The BEC is governed by the time-independent coupled Gross-Pitaevskii equations (GPE) under the conservations of the mass and magnetization. The coupling constants that characterize the spin-independent and spin-exchange interactions are chosen as the continuation parameters. The continuation curve starts from a ground state or an excited state with very small coupling parameters. The proposed numerical schemes allow us to investigate the effect of the coupling constants and study the bifurcation diagrams of the time-independent coupled GPE. Numerical results on the wave functions and their corresponding energies of spin-1 BEC with repulsive/attractive and ferromagnetic/antiferromagnetic interactions are presented. Furthermore, we reveal that the component separation and population transfer between the different hyperfine states can only occur in excited states due to the spin-exchange interactions. 18. Finite-size corrections for ground states of Edwards-Anderson spin glasses NASA Astrophysics Data System (ADS) Boettcher, Stefan; Falkner, Stefan 2012-05-01 Extensive computations of ground-state energies of the Edwards-Anderson spin glass on bond-diluted, hypercubic lattices are conducted in dimensions d=3, ..., 7. Results are presented for bond densities exactly at the percolation threshold, p=pc, and deep within the glassy regime, p>pc, where finding ground states is one of the hardest combinatorial optimization problems. Finite-size corrections of the form 1/Nω are shown to be consistent throughout with the prediction ω=1-y/d, where y refers to the "stiffness" exponent that controls the formation of domain wall excitations at low temperatures. At p=pc, an extrapolation for d→∞ appears to match our mean-field results for these corrections. In the glassy phase, however, ω does not approach its anticipated mean-field value of 2/3, obtained from simulations of the Sherrington-Kirkpatrick spin glass on an N-clique graph. Instead, the value of ω reached at the upper critical dimension matches another type of mean-field spin glass models, namely those on sparse random networks of regular degree called Bethe lattices. 19. Thermodynamic ground state of MgB{sub 6} predicted from first principles structure search methods SciTech Connect Wang, Hui; LeBlanc, K. A.; Gao, Bo; Yao, Yansun 2014-01-28 Crystalline structures of magnesium hexaboride, MgB{sub 6}, were investigated using unbiased structure searching methods combined with first principles density functional calculations. An orthorhombic Cmcm structure was predicted as the thermodynamic ground state of MgB{sub 6}. The energy of the Cmcm structure is significantly lower than the theoretical MgB{sub 6} models previously considered based on a primitive cubic arrangement of boron octahedra. The Cmcm structure is stable against the decomposition to elemental magnesium and boron solids at atmospheric pressure and high pressures up to 18.3 GPa. A unique feature of the predicted Cmcm structure is that the boron atoms are clustered into two forms: localized B{sub 6} octahedra and extended B{sub ∞} ribbons. Within the boron ribbons, the electrons are delocalized and this leads to a metallic ground state with vanished electric dipoles. The present prediction is in contrast to the previous proposal that the crystalline MgB{sub 6} maintains a semiconducting state with permanent dipole moments. MgB{sub 6} is estimated to have much weaker electron-phonon coupling compared with that of MgB{sub 2}, and therefore it is not expected to be able to sustain superconductivity at high temperatures. 20. Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels SciTech Connect Vexiau, R.; Lepers, M. Aymar, M.; Bouloufa-Maafa, N.; Dulieu, O. 2015-06-07 We have calculated the isotropic C{sub 6} coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state X{sup 1}Σ{sup +}. We consider the ten species made up of {sup 7}Li, {sup 23}Na, {sup 39}K, {sup 87}Rb, and {sup 133}Cs. Following our previous work [Lepers et al., Phys. Rev. A 88, 032709 (2013)], we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it is applied for each of the three contributions to the sum-over-state formula. Our results are particularly relevant in the context of inelastic and reactive collisions between ultracold bialkali molecules in deeply bound or in Feshbach levels. 1. Direct experimental evidence for a multiparticle-hole ground state configuration of deformed 33Mg NASA Astrophysics Data System (ADS) Datta, Ushasi; Rahaman, A.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Caesar, C.; Carlson, B. V.; Catford, W. N.; Chakraborty, S.; Chartier, M.; Cortina-Gil, D.; de Angelis, G.; Diaz Fernandez, P.; Emling, H.; Ershova, O.; Fraile, L. M.; Geissel, H.; Gonzalez-Diaz, D.; Jonson, B.; Johansson, H.; Kalantar-Nayestanaki, N.; Kröll, T.; Krücken, R.; Kurcewicz, J.; Langer, C.; Le Bleis, T.; Leifels, Y.; Marganiec, J.; Münzenberg, G.; Najafi, M. A.; Nilsson, T.; Nociforo, C.; Panin, V.; Paschalis, S.; Plag, R.; Reifarth, R.; Ricciardi, V.; Rossi, D.; Scheit, H.; Scheidenberger, C.; Simon, H.; Taylor, J. T.; Togano, Y.; Typel, S.; Volkov, V.; Wagner, A.; Wamers, F.; Weick, H.; Weigand, M.; Winfield, J. S.; Yakorev, D.; Zoric, M. 2016-09-01 The first direct experimental evidence of a multiparticle-hole ground state configuration of the neutron-rich 33Mg isotope has been obtained via intermediate energy (400 A MeV) Coulomb dissociation measurement. The major part ˜(70 ±13 )% of the cross section is observed to populate the excited states of 32Mg after the Coulomb breakup of 33Mg. The shapes of the differential Coulomb dissociation cross sections in coincidence with different core excited states favor that the valence neutron occupies both the s1 /2 and p3 /2 orbitals. These experimental findings suggest a significant reduction and merging of s d -p f shell gaps at N ˜20 and 28. The ground state configuration of 33Mg is predominantly a combination of 32Mg(3.0 ,3.5 MeV ;2-,1-) ⨂νs1/2 , 32Mg(2.5 MeV ;2+) ⨂νp3/2 , and 32Mg(0 ;0+) ⨂νp3/2 . The experimentally obtained quantitative spectroscopic information for the valence neutron occupation of the s and p orbitals, coupled with different core states, is in agreement with Monte Carlo shell model (MCSM) calculation using 3 MeV as the shell gap at N =20 . 2. Effective parameters in beam acoustic metamaterials based on energy band structures NASA Astrophysics Data System (ADS) Jing, Li; Wu, Jiu Hui; Guan, Dong; Hou, Mingming; Kuan, Lu; Shen, Li 2016-07-01 We present a method to calculate the effective material parameters of beam acoustic metamaterials. The effective material parameters of a periodic beam are calculated as an example. The dispersion relations and energy band structures of this beam are calculated. Subsequently, the effective material parameters of the beam are investigated by using the energy band structures. Then, the modal analysis and transmission properties of the beams with finite cells are simulated in order to confirm the correctness of effective approximation. The results show that the periodic beam can be equivalent to the homogeneous beam with dynamic effective material parameters in passband. 3. The ground state properties of spin-aligned atomic hydrogen, deuterium, and tritium NASA Technical Reports Server (NTRS) Etters, R. D.; Dugan, J. V., Jr.; Palmer, R. W. 1975-01-01 The internal energy, pressure, and compressibility of ground-state, spin-aligned atomic hydrogen, deuterium, and tritium are calculated assuming that all pair interactions occur via the atomic triplet (spin-aligned) potential. The conditions required to obtain atomic hydrogen and its isotopes in bulk are discussed; such a development would be of value in propulsion systems because of the light mass and energetic recombination of atomic hydrogen. Results show that atomic triplet hydrogen and deuterium remain gaseous at 0 K, and that tritium forms a liquid with a binding energy of approximately -0.75 K per atom at a molar volume of 130 cu cm per mole. The pair distribution function for these systems is calculated, and the predicted superfluid behavior of atomic triplet hydrogen and tritium is briefly discussed. 4. On the Stability of Classical Orbits of the Hydrogen Ground State in Stochastic Electrodynamics NASA Astrophysics Data System (ADS) Nieuwenhuizen, Theodorus 2016-04-01 de la Pe\\~na 1980 and Puthoff 1987 show that circular orbits in the hydrogen problem of Stochastic Electrodynamics are stable. Though the Cole-Zou 2003 simulations support the stability, our recent numerics always lead to self-ionisation. Here the de la Pe\\~na-Puthoff argument is extended to elliptic orbits. For very eccentric orbits with energy close to zero and angular momentum below some not-small value, there is on the average a net gain in energy for each revolution, which explains the self-ionisation. Next, an1/r^2\$ potential is added, which could stem from a dipolar deformation of the nuclear charge by the electron at its moving position. This shape retains the analytical solvability. When it is enough repulsive, the ground state of this modified hydrogen problem is predicted to be stable. The same conclusions hold for positronium.

5. Ground-state isolation and discrete flows in a rationally extended quantum harmonic oscillator

NASA Astrophysics Data System (ADS)

Cariñena, José F.; Plyushchay, Mikhail S.

2016-11-01

Ladder operators for the simplest version of a rationally extended quantum harmonic oscillator (REQHO) are constructed by applying a Darboux transformation to the quantum harmonic oscillator system. It is shown that the physical spectrum of the REQHO carries a direct sum of a trivial and an infinite-dimensional irreducible representation of the polynomially deformed bosonized osp (1 |2 ) superalgebra. In correspondence with this the ground state of the system is isolated from other physical states but can be reached by ladder operators via nonphysical energy eigenstates, which belong to either an infinite chain of similar eigenstates or to the chains with generalized Jordan states. We show that the discrete chains of the states generated by ladder operators and associated with physical energy levels include six basic generalized Jordan states, in comparison with the two basic Jordan states entering in analogous discrete chains for the quantum harmonic oscillator.

6. Comparing Monte Carlo methods for finding ground states of Ising spin glasses: Population annealing, simulated annealing, and parallel tempering

NASA Astrophysics Data System (ADS)

Wang, Wenlong; Machta, Jonathan; Katzgraber, Helmut G.

2015-07-01

Population annealing is a Monte Carlo algorithm that marries features from simulated-annealing and parallel-tempering Monte Carlo. As such, it is ideal to overcome large energy barriers in the free-energy landscape while minimizing a Hamiltonian. Thus, population-annealing Monte Carlo can be used as a heuristic to solve combinatorial optimization problems. We illustrate the capabilities of population-annealing Monte Carlo by computing ground states of the three-dimensional Ising spin glass with Gaussian disorder, while comparing to simulated-annealing and parallel-tempering Monte Carlo. Our results suggest that population annealing Monte Carlo is significantly more efficient than simulated annealing but comparable to parallel-tempering Monte Carlo for finding spin-glass ground states.

7. Comparing Monte Carlo methods for finding ground states of Ising spin glasses: Population annealing, simulated annealing, and parallel tempering.

PubMed

Wang, Wenlong; Machta, Jonathan; Katzgraber, Helmut G

2015-07-01

Population annealing is a Monte Carlo algorithm that marries features from simulated-annealing and parallel-tempering Monte Carlo. As such, it is ideal to overcome large energy barriers in the free-energy landscape while minimizing a Hamiltonian. Thus, population-annealing Monte Carlo can be used as a heuristic to solve combinatorial optimization problems. We illustrate the capabilities of population-annealing Monte Carlo by computing ground states of the three-dimensional Ising spin glass with Gaussian disorder, while comparing to simulated-annealing and parallel-tempering Monte Carlo. Our results suggest that population annealing Monte Carlo is significantly more efficient than simulated annealing but comparable to parallel-tempering Monte Carlo for finding spin-glass ground states.

8. Effect of Γ-X band mixing on the donor binding energy in a Quantum Wire

NASA Astrophysics Data System (ADS)

Vijaya Shanthi, R.; Jayakumar, K.; Nithiananthi, P.

2015-02-01

To invoke the technological applications of heterostructure semiconductors like Quantum Well (QW), Quantum Well Wire (QWW) and Quantum Dot (QD), it is important to understand the property of impurity energy which is responsible for the peculiar electronic & optical behavior of the Low Dimensional Semiconductor Systems (LDSS). Application of hydrostatic pressure P>35kbar drastically alters the band offsets leading to the crossover of Γ band of the well & X band of the barrier resulting in an indirect transition of the carrier and this effect has been studied experimentally and theoretically in a QW structure. In this paper, we have investigated the effect of Γ-X band mixing due to the application of hydrostatic pressure in a GaAs/AlxGa1-xAs QWW system. The results are presented and discussed for various widths of the wire.

9. Collisions of alkali-metal atoms Cs and Rb in the ground state. Spin exchange cross sections

NASA Astrophysics Data System (ADS)

Kartoshkin, V. A.

2016-09-01

Collisions of alkali-metal atoms 133Cs and 85Rb in the ground state are considered in the energy interval of 10-4-10-2 au. Complex cross sections of the spin exchange, which allow one to calculate the processes of polarization transfer and the relaxation times, as well as the magnetic resonance frequency shifts caused by spin exchange Cs-Rb collisions, are obtained.

10. Wavelet package frequency-band energy ratios of human EEG signals in sleeping

NASA Astrophysics Data System (ADS)

Wang, Li; Han, Qingpeng; Wang, Ping; Wen, Bangchun

2005-12-01

Human EEG (Electroencephalogram) signals, including 4 rhythms i.e. δ, θ, α, β, are typically nonlinear. They just coincide with different human sleeping states. The wavelet package decomposition and reconstruction techniques are firstly introduced in order to analyze the nonlinear EEG. A 6 level decomposition of EEG was achieved with "db20" as the mother wavelet, and the above 4 rhythms were combined with specialized 8 frequency sub-bands obtained in wavelet package transform. The four frequency band energy ratios, with normalized values, were calculated from the reconstructed signals. These frequency band energy ratios are used as quantify estimation indexes for human sleeping states. The experimental results confirm the proposed method to be effective.

11. Lateral energy band profile modulation in tunnel field effect transistors based on gate structure engineering

NASA Astrophysics Data System (ADS)

Cui, Ning; Liang, Renrong; Wang, Jing; Xu, Jun

2012-06-01

Choosing novel materials and structures is important for enhancing the on-state current in tunnel field-effect transistors (TFETs). In this paper, we reveal that the on-state performance of TFETs is mainly determined by the energy band profile of the channel. According to this interpretation, we present a new concept of energy band profile modulation (BPM) achieved with gate structure engineering. It is believed that this approach can be used to suppress the ambipolar effect. Based on this method, a Si TFET device with a symmetrical tri-material-gate (TMG) structure is proposed. Two-dimensional numerical simulations demonstrated that the special band profile in this device can boost on-state performance, and it also suppresses the off-state current induced by the ambipolar effect. These unique advantages are maintained over a wide range of gate lengths and supply voltages. The BPM concept can serve as a guideline for improving the performance of nanoscale TFET devices.

12. Ground-state properties of the one-dimensional attractive Hubbard model with confinement: A comparative study

NASA Astrophysics Data System (ADS)

Hu, Ji-Hong; Wang, Jing-Jing; Xianlong, Gao; Okumura, Masahiko; Igarashi, Ryo; Yamada, Susumu; Machida, Masahiko

2010-07-01

We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz-based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different fillings and different confining conditions in weak-to-intermediate coupling regime. We investigate the ground-state energy, energy gap, and pair-binding energy and compare them with those calculated from the canonical Bardeen-Cooper-Schrieffer approximation. We find that the Bethe-ansatz-based density-functional theory is computationally easy and yields an accurate description of the ground-state properties for weak-to-intermediate interaction strength, different fillings, and confinements. In order to characterize the quantum phase transition in the presence of a harmonic confinement, we calculate the thermodynamic stiffness, the density-functional fidelity, and fidelity susceptibility, respectively. It is shown that with the increase in the number of particles or attractive interaction strength, the system can be driven from the Luther-Emery-type phase to the composite phase of Luther-Emery-type in the wings and insulatinglike in the center.

13. New Ground-State Crystal Structure of Elemental Boron

NASA Astrophysics Data System (ADS)

An, Qi; Reddy, K. Madhav; Xie, Kelvin Y.; Hemker, Kevin J.; Goddard, William A.

2016-08-01

Elemental boron exhibits many polymorphs in nature based mostly on an icosahedral shell motif, involving stabilization of 13 strong multicenter intraicosahedral bonds. It is commonly accepted that the most thermodynamic stable structure of elemental boron at atmospheric pressure is the β rhombohedral boron (β -B ). Surprisingly, using high-resolution transmission electron microscopy, we found that pure boron powder contains grains of two different types, the previously identified β -B containing a number of randomly spaced twins and what appears to be a fully transformed twinlike structure. This fully transformed structure, denoted here as τ -B , is based on the C m c m orthorhombic space group. Quantum mechanics predicts that the newly identified τ -B structure is 13.8 meV /B more stable than β -B . The τ -B structure allows 6% more charge transfer from B57 units to nearby B12 units, making the net charge 6% closer to the ideal expected from Wade's rules. Thus, we predict the τ -B structure to be the ground state structure for elemental boron at atmospheric pressure.

14. Tracking the embryonic stem cell transition from ground state pluripotency.

PubMed

Kalkan, Tüzer; Olova, Nelly; Roode, Mila; Mulas, Carla; Lee, Heather J; Nett, Isabelle; Marks, Hendrik; Walker, Rachael; Stunnenberg, Hendrik G; Lilley, Kathryn S; Nichols, Jennifer; Reik, Wolf; Bertone, Paul; Smith, Austin

2017-04-01

Mouse embryonic stem (ES) cells are locked into self-renewal by shielding from inductive cues. Release from this ground state in minimal conditions offers a system for delineating developmental progression from naïve pluripotency. Here, we examine the initial transition process. The ES cell population behaves asynchronously. We therefore exploited a short-half-life Rex1::GFP reporter to isolate cells either side of exit from naïve status. Extinction of ES cell identity in single cells is acute. It occurs only after near-complete elimination of naïve pluripotency factors, but precedes appearance of lineage specification markers. Cells newly departed from the ES cell state display features of early post-implantation epiblast and are distinct from primed epiblast. They also exhibit a genome-wide increase in DNA methylation, intermediate between early and late epiblast. These findings are consistent with the proposition that naïve cells transition to a distinct formative phase of pluripotency preparatory to lineage priming.

15. Ground-State Proton Transfer Kinetics in Green Fluorescent Protein

PubMed Central

2015-01-01

Proton transfer plays an important role in the optical properties of green fluorescent protein (GFP). While much is known about excited-state proton transfer reactions (ESPT) in GFP occurring on ultrafast time scales, comparatively little is understood about the factors governing the rates and pathways of ground-state proton transfer. We have utilized a specific isotopic labeling strategy in combination with one-dimensional 13C nuclear magnetic resonance (NMR) spectroscopy to install and monitor a 13C directly adjacent to the GFP chromophore ionization site. The chemical shift of this probe is highly sensitive to the protonation state of the chromophore, and the resulting spectra reflect the thermodynamics and kinetics of the proton transfer in the NMR line shapes. This information is complemented by time-resolved NMR, fluorescence correlation spectroscopy, and steady-state absorbance and fluorescence measurements to provide a picture of chromophore ionization reactions spanning a wide time domain. Our findings indicate that proton transfer in GFP is described well by a two-site model in which the chromophore is energetically coupled to a secondary site, likely the terminal proton acceptor of ESPT, Glu222. Additionally, experiments on a selection of GFP circular permutants suggest an important role played by the structural dynamics of the seventh β-strand in gating proton transfer from bulk solution to the buried chromophore. PMID:25184668

16. Antiferromagnetic ground state in NpCoGe

NASA Astrophysics Data System (ADS)

Colineau, E.; Griveau, J.-C.; Eloirdi, R.; Gaczyński, P.; Khmelevskyi, S.; Shick, A. B.; Caciuffo, R.

2014-03-01

NpCoGe, the neptunium analog of the ferromagnetic superconductor UCoGe, has been investigated by dc magnetization, ac susceptibility, specific heat, electrical resistivity, Hall effect, 237Np Mössbauer spectroscopy, and local spin-density approximation (LSDA) calculations. NpCoGe exhibits an antiferromagnetic ground state with a Néel temperature TN≈13 K and an average ordered magnetic moment <μNp>=0.80μB. The magnetic phase diagram has been determined and shows that the antiferromagnetic structure is destroyed by the application of a magnetic field (≈3 T). The value of the isomer shift suggests a Np3+ charge state (configuration 5f4). A high Sommerfeld coefficient value for NpCoGe (170 mJ mol-1 K-2) is inferred from specific heat. LSDA calculations indicate strong magnetic anisotropy and easy magnetization along the c axis. Mössbauer data and calculated exchange interactions support the possible occurrence of an elliptical spin-spiral structure in NpCoGe. The comparison with NpRhGe and uranium analogs suggests the leading role of 5f-d hybridization, the rather delocalized character of 5f electrons in NpCoGe, and the possible proximity of NpRuGe or NpFeGe to a magnetic quantum critical point.

17. Continuous Vibrational Cooling of Ground State Rb2

NASA Astrophysics Data System (ADS)

Tallant, Jonathan; Marcassa, Luis

2014-05-01

The process of photoassociation generally results in a distribution of vibrational levels in the electronic ground state that is energetically close to the dissociation limit. Several schemes have appeared that aim to transfer the population from the higher vibrational levels to lower ones, especially the ground vibrational state. We demonstrate continuous production of vibrationally cooled Rb2 using optical pumping. The vibrationally cooled molecules are produced in three steps. First, we use a dedicated photoassociation laser to produce molecules in high vibrational levels of the X1Σg+ state. Second, a broadband fiber laser at 1071 nm is used to transfer the molecules to lower vibrational levels via optical pumping through the A1Σu+ state. This process transfers the molecules from vibrational levels around ν ~= 113 to a distribution of levels where ν < 35. The molecules may then be further cooled using a broadband superluminescent diode near 685 nm that has its frequency spectrum shaped. The resulting vibrational distributions are probed using resonance-enhanced multiphoton ionization with a pulsed dye laser near 670 nm. The results are presented and compared with theoretical simulations. This work was supported by Fapesp and INCT-IQ.

18. Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy

NASA Astrophysics Data System (ADS)

Bonilla, F. J.; Lacroix, L.-M.; Blon, T.

2017-04-01

Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10-50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states.

19. Ground-state coding in partially connected neural networks

NASA Technical Reports Server (NTRS)

Baram, Yoram

1989-01-01

Patterns over (-1,0,1) define, by their outer products, partially connected neural networks, consisting of internally strongly connected, externally weakly connected subnetworks. The connectivity patterns may have highly organized structures, such as lattices and fractal trees or nests. Subpatterns over (-1,1) define the subcodes stored in the subnetwork, that agree in their common bits. It is first shown that the code words are locally stable stares of the network, provided that each of the subcodes consists of mutually orthogonal words or of, at most, two words. Then it is shown that if each of the subcodes consists of two orthogonal words, the code words are the unique ground states (absolute minima) of the Hamiltonian associated with the network. The regions of attraction associated with the code words are shown to grow with the number of subnetworks sharing each of the neurons. Depending on the particular network architecture, the code sizes of partially connected networks can be vastly greater than those of fully connected ones and their error correction capabilities can be significantly greater than those of the disconnected subnetworks. The codes associated with lattice-structured and hierarchical networks are discussed in some detail.

20. Table of experimental nuclear ground state charge radii: An update

SciTech Connect

Angeli, I.; Marinova, K.P.

2013-01-15

The present table contains experimental root-mean-square (rms) nuclear charge radii R obtained by combined analysis of two types of experimental data: (i) radii changes determined from optical and, to a lesser extent, K{sub α} X-ray isotope shifts and (ii) absolute radii measured by muonic spectra and electronic scattering experiments. The table combines the results of two working groups, using respectively two different methods of evaluation, published in ADNDT earlier. It presents an updated set of rms charge radii for 909 isotopes of 92 elements from {sub 1}H to {sub 96}Cm together, when available, with the radii changes from optical isotope shifts. Compared with the last published tables of R-values from 2004 (799 ground states), many new data are added due to progress recently achieved by laser spectroscopy up to early 2011. The radii changes in isotopic chains for He, Li, Be, Ne, Sc, Mn, Y, Nb, Bi have been first obtained in the last years and several isotopic sequences have been recently extended to regions far off stability, (e.g., Ar, Mo, Sn, Te, Pb, Po)

1. Novel, discontinuous polaron transition in a two-band model

NASA Astrophysics Data System (ADS)

Moeller, Mirko M.; Sawatzky, George A.; Berciu, Mona

The coupling of charge carriers (electrons or holes) to phonons leads to the formation of a polaron, a coherent quasi-particle consisting of the charge carrier and the cloud of phonons surrounding it and moving coherently with it. Here we present exact diagonalization and momentum average approximation results for the single polaron properties of a two-band model with phonon modulated hopping, inspired by the perovskite BaBiO3. For large coupling we find that the ground state momentum changes discontinuously from k = π to k = 0 . Such sharp transitions of the polaron's ground state properties cannot occur in the well-studied models of the Holstein or Fröhlich type in which the carrier-phonon coupling modulates the on-site energies. However, they can occur in models where the carrier-phonon coupling modulates the hopping integrals such as the SSH model for which a similar yet smooth transition of the ground state momentum was recently shown to exist. We compare our findings to the SSH model and point out qualitative differences which we believe to be due to the two band nature of our model versus the single band SSH model. This work was supported by NSERC, QMI and the UBC 4YF.

2. Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy.

PubMed

Klein, Andreas

2015-04-10

Energy band alignment plays an important role in thin film solar cells. This article presents an overview of the energy band alignment in chalcogenide thin film solar cells with a particular focus on the commercially available material systems CdTe and Cu(In,Ga)Se2. Experimental results from two decades of photoelectron spectroscopy experiments are compared with density functional theory calculations taken from literature. It is found that the experimentally determined energy band alignment is in good agreement with theoretical predictions for many interfaces. These alignments, in particular the theoretically predicted alignments, can therefore be considered as the intrinsic or natural alignments for a given material combination. The good agreement between experiment and theory enables a detailed discussion of the interfacial composition of Cu(In,Ga)Se2/CdS interfaces in terms of the contribution of ordered vacancy compounds to the alignment of the energy bands. It is furthermore shown that the most important interfaces in chalcogenide thin film solar cells, those between Cu(In,Ga)Se2 and CdS and between CdS and CdTe are quite insensitive to the processing of the layers. There are plenty of examples where a significant deviation between experimentally-determined band alignment and theoretical predictions are evident. In such cases a variation of band alignment of sometimes more than 1 eV depending on interface preparation can be obtained. This variation can lead to a significant deterioration of device properties. It is suggested that these modifications are related to the presence of high defect concentrations in the materials forming the contact. The particular defect chemistry of chalcogenide semiconductors, which is related to the ionicity of the chemical bond in these materials and which can be beneficial for material and device properties, can therefore cause significant device limitations, as e.g. in the case of the CuInS2 thin film solar cells or for new

3. Improved ground state and ν12 = 1 state rovibrational constants for ethylene-13C2 (13C2H4)

NASA Astrophysics Data System (ADS)

Gabona, M. G.; Tan, T. L.

2014-05-01

The Fourier transform infrared (FTIR) absorption spectrum of the ν12 fundamental band of ethylene-13C2 (13C2H4) was recorded in the frequency range of 1350-1550 cm-1 with unapodized resolution of 0.0063 cm-1. Improved upper state (ν12 = 1) rovibrational constants consisting of three rotational, five quartic and five sextic constants were derived by assigning and fitting 1731 infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation. The root-mean-square deviation of the fit was 0.00030 cm-1. More higher-order upper state (ν12 = 1) constant were derived in the present analysis than previously reported. Improved ground state rovibrational constants were also determined from the fit of 1104 ground state combination differences (GSCD) with a root-mean-square deviation of 0.00029 cm-1. The A-type ν12 band centered at 1436.65409 ± 0.00002 cm-1 has a calculated inertial defect Δ12 is 0.242896 ± 0.000007 μÅ2. No indications of perturbation were found in the analysis of the band.

4. Band gap widening at random CIGS grain boundary detected by valence electron energy loss spectroscopy

NASA Astrophysics Data System (ADS)

Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Bissig, Benjamin; Carron, Romain; Hage, Fredrik; Ramasse, Quentin; Erni, Rolf; Tiwari, Ayodhya N.

2016-10-01

Cu(In,Ga) Se2 (CIGS) thin film solar cells have demonstrated very high efficiencies, but still the role of nanoscale inhomogeneities in CIGS and their impact on the solar cell performance are not yet clearly understood. Due to the polycrystalline structure of CIGS, grain boundaries are very common structural defects that are also accompanied by compositional variations. In this work, we apply valence electron energy loss spectroscopy in scanning transmission electron microscopy to study the local band gap energy at a grain boundary in the CIGS absorber layer. Based on this example, we demonstrate the capabilities of a 2nd generation monochromator that provides a very high energy resolution and allows for directly relating the chemical composition and the band gap energy across the grain boundary. A band gap widening of about 20 meV is observed at the grain boundary. Furthermore, the compositional analysis by core-loss EELS reveals an enrichment of In together with a Cu, Ga and Se depletion at the same area. The experimentally obtained results can therefore be well explained by the presence of a valence band barrier at the grain boundary.

5. Determination of Energy Band Alignment in Ultrathin Hf-based Oxide/Pt System

NASA Astrophysics Data System (ADS)

Ohta, A.; Murakami, H.; Higashi, S.; Miyazaki, S.

2013-03-01

Effect of incorporating a third element into HfO2 on the electronic structures has been studied by high resolution x-ray photoelectron spectroscopy (XPS). Hf-IIIa (La, Y, Gd, and Dy) oxide and Hf-Ti oxide films were deposited on a Pt layer by metal organic chemical vapor deposition (MOCVD) and co-sputtering and followed by post-deposition annealing in O2 ambience at 500°C. The energy bandgap (Eg) of these Hf-based oxide films was determined by analyzing the energy loss spectra of O 1s photoelectrons in consideration of the overlap with Hf 4s core-line signals. From analyses of the valence band signals and the cut-off energy for photoelectrons, the valence band offset between the Hf based-oxide, and the Pt electrode and the work function value of the Pt layer were evaluated. By combining the oxide bandgap values, the valence band line-ups, and the Pt work function value, the energy band profile of the Hf-based oxide/Pt has been determined.

6. Excitation energies and spins of the yrast superdeformed band in {sup 191}Hg

SciTech Connect

Siem, S.; Reiter, P.; Khoo, T.L.; Lauritsen, T.; Carpenter, M.P.; Ahmad, I.; Calderin, I.J.; Duguet, T.; Fischer, S.M.; Gassmann, D.; Hackman, G.; Janssens, R.V.F.; Nisius, D.; Heenen, P.-H.; Amro, H.; Moore, E.F.; Doessing, T.; Garg, U.; Kharraja, B.; Hannachi, F.

2004-07-01

The excitation energies and spins of the levels in the yrast superdeformed band of {sup 191}Hg have been determined from two single-step {gamma} transitions and the quasicontinuum spectrum connecting the superdeformed and normal-deformed states. The results are compared with those from theoretical mean-field calculations with different interactions. A discussion of pairing in superdeformed states is also included.

7. Nanoscale mapping of optical band gaps using monochromated electron energy loss spectroscopy.

PubMed

Zhan, W; Granerød, C S; Venkatachalapathy, V; Johansen, K M H; Jensen, I J T; Kuznetsov, A Yu; Prytz, Ø

2017-03-10

Using monochromated electron energy loss spectroscopy in a probe-corrected scanning transmission electron microscope we demonstrate band gap mapping in ZnO/ZnCdO thin films with a spatial resolution below 10 nm and spectral precision of 20 meV.

8. Nanoscale mapping of optical band gaps using monochromated electron energy loss spectroscopy

NASA Astrophysics Data System (ADS)

Zhan, W.; Granerød, C. S.; Venkatachalapathy, V.; Johansen, K. M. H.; Jensen, I. J. T.; Kuznetsov, A. Yu; Prytz, Ø.

2017-03-01

Using monochromated electron energy loss spectroscopy in a probe-corrected scanning transmission electron microscope we demonstrate band gap mapping in ZnO/ZnCdO thin films with a spatial resolution below 10 nm and spectral precision of 20 meV.

9. Ground-State SiO Maser Emission Toward Evolved Stars

DTIC Science & Technology

2006-05-31

emulateapj v. 11/12/01 GROUND-STATE SIO MASER EMISSION TOWARD EVOLVED STARS D. A. BOBOLTZ U.S. Naval Observatory, 3450 Massachusetts Ave., NW...Accepted by the Astrophysical Journal 2004 February 20 ABSTRACT We have made the first unambiguous detection of vibrational ground-state maser emission ...observed. Ground-state thermal emission was detected for one of the stars, RX Boo, with a peak brightness temperature of 200 K. Comparing the v = 0 and

10. Atomistic potentials based energy flux integral criterion for dynamic adiabatic shear banding

NASA Astrophysics Data System (ADS)

Xu, Yun; Chen, Jun

2015-02-01

The energy flux integral criterion based on atomistic potentials within the framework of hyperelasticity-plasticity is proposed for dynamic adiabatic shear banding (ASB). System Helmholtz energy decomposition reveals that the dynamic influence on the integral path dependence is originated from the volumetric strain energy and partial deviatoric strain energy, and the plastic influence only from the rest part of deviatoric strain energy. The concept of critical shear banding energy is suggested for describing the initiation of ASB, which consists of the dynamic recrystallization (DRX) threshold energy and the thermal softening energy. The criterion directly relates energy flux to the basic physical processes that induce shear instability such as dislocation nucleations and multiplications, without introducing ad-hoc parameters in empirical constitutive models. It reduces to the classical path independent J-integral for quasi-static loading and elastic solids. The atomistic-to-continuum multiscale coupling method is used to simulate the initiation of ASB. Atomic configurations indicate that DRX induced microstructural softening may be essential to the dynamic shear localization and hence the initiation of ASB.

11. Lower bounds for the ground-state degeneracies of frustrated systems on fractal lattices

PubMed

2000-12-01

The total number of ground states for nearest-neighbor-interaction Ising systems with frustrations, defined on hierarchical lattices, is investigated. A simple method is presented, which allows one to factorize the ground-state degeneracy, at a given hierarchy level n, in terms of contributions due to all hierarchy levels. Such a method may yield the exact ground-state degeneracy of uniformly frustrated systems, whereas it works as an approximation for randomly frustrated models. In the latter cases, it is demonstrated that such an approximation yields lower-bound estimates for the ground-state degeneracies.

12. Ground state of bilayer hα-silica: mechanical and electronic properties

NASA Astrophysics Data System (ADS)

Han, Yang; Hu, Ming

2015-12-01

The family of two-dimensional (2D) crystals was recently joined by silica, one of the most abundant resources on earth. So far two different polymorphs of this material, namely a tetrahedra-shaped monolayer and a fully saturated bilayer structure, have been synthesized on various metal substrates and their fascinating properties enable 2D silica to hold promise in nanoelectronic device applications. In this paper a new ground state of bilayer—AAr-stacking hα-silica—has been discovered by first principles calculations. The new structure is featured with a formation of Si-Si bonds between all sp3 hybridized SiO3 triangular pyramids, lying respectively in different silica layers, with an intrinsic rotational angle of about 12.5° along the out-of-plane Si-Si bond. Due to the doubled number of Si-Si bonds in the new structure, the system energy is lowered by nearly three times more than that reported recently in literature (0.8 eV) (Özçelik et al 2014 Phys. Rev. Lett. 112 246803), when compared with the single layer hα-silica. A mechanical property investigation shows that the AAr-stacking bilayer hα-silica possesses high in-plane stiffness and a negative Poisson’s ratio, which stems from the intrinsic rotational angle of the SiO3 triangular pyramids. Strikingly, the negative Poisson’s ratio evolves into positive at a critical tensile strain ɛ ≈ 1.2%. Such negative-to-positive evolvement is associated with the adaptation of the rotational angle to the applied strain and the structure transition into the nearby valley of the energy landscape. The detailed transition process has been thoroughly analyzed. The electronic properties of the new ground state are also calculated, along with their response to the external strain. Our new ground state structure introduces a new member to the family of 2D bilayer silica materials and is expected to facilitate experimental studies identifying the related structures and exploring further physical and chemical

13. Ground-state properties of even and odd Magnesium isotopes in a symmetry-conserving approach

NASA Astrophysics Data System (ADS)

Borrajo, Marta; Egido, J. Luis

2017-01-01

We present a self-consistent theory for odd nuclei with exact blocking and particle number and angular momentum projection. The demanding treatment of the pairing correlations in a variation-after-projection approach as well as the explicit consideration of the triaxial deformation parameters in a projection after variation method, together with the use of the finite-range density-dependent Gogny force, provides an excellent tool for the description of odd-even and even-even nuclei. We apply the theory to the Magnesium isotopic chain and obtain an outstanding description of the ground-state properties, in particular binding energies, odd-even mass differences, mass radii and electromagnetic moments among others.

14. Ground state search, hysteretic behaviour, and reversal mechanism of skyrmionic textures in confined helimagnetic nanostructures

PubMed Central

Beg, Marijan; Carey, Rebecca; Wang, Weiwei; Cortés-Ortuño, David; Vousden, Mark; Bisotti, Marc-Antonio; Albert, Maximilian; Chernyshenko, Dmitri; Hovorka, Ondrej; Stamps, Robert L.; Fangohr, Hans

2015-01-01

Magnetic skyrmions have the potential to provide solutions for low-power, high-density data storage and processing. One of the major challenges in developing skyrmion-based devices is the skyrmions’ magnetic stability in confined helimagnetic nanostructures. Through a systematic study of equilibrium states, using a full three-dimensional micromagnetic model including demagnetisation effects, we demonstrate that skyrmionic textures are the lowest energy states in helimagnetic thin film nanostructures at zero external magnetic field and in absence of magnetocrystalline anisotropy. We also report the regions of metastability for non-ground state equilibrium configurations. We show that bistable skyrmionic textures undergo hysteretic behaviour between two energetically equivalent skyrmionic states with different core orientation, even in absence of both magnetocrystalline and demagnetisation-based shape anisotropies, suggesting the existence of Dzyaloshinskii-Moriya-based shape anisotropy. Finally, we show that the skyrmionic texture core reversal dynamics is facilitated by the Bloch point occurrence and propagation. PMID:26601904

15. Formation of ultracold polar ground state molecules via an optical process

NASA Astrophysics Data System (ADS)

Dulieu, Olivier; Borsalino, Dimitri; Orban, Andrea; Vexiau, Romain; Londono-Florez, Beatriz; Crubellier, Anne; Luc, Eliane; Bouloufa-Maafa, Nadia

2015-05-01

Based on spectroscopic studies available in the literature completed by accurate ab initio calculations for potentail energy curves, spin-orbit couplings, and transition dipole moments, we investigate several optical coherent schemes to create ultracold bosonic and fermionic ultracold polar molecules in their absolute rovibrational ground level, starting from a weakly bound level of their electronic ground state manifold. The processes rely on the existence of convenient electronically excited states allowing an efficient stimulated Raman adiabatic transfer (STIRAP) of the level population. Illustrations are given for KRb and KCs. A model for the hyperfine structure of the excited molecular states is also presented. Supported by Agence Nationale de la Recherche (ANR), project COPOMOL (# ANR-13-IS04-0004-01).

16. A Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State.

PubMed

Ma, Ji; Liu, Junzhi; Baumgarten, Martin; Fu, Yubin; Tan, Yuan-Zhi; Schellhammer, Karl Sebastian; Ortmann, Frank; Cuniberti, Gianaurelio; Komber, Hartmut; Berger, Reinhard; Müllen, Klaus; Feng, Xinliang

2017-03-13

Diindeno-fused bischrysene, a new diindeno-based polycyclic hydrocarbon (PH), was synthesized and characterized. It was elucidated in detailed experimental and theoretical studies that this cyclopenta-fused PH possesses an open-shell singlet biradical structure in the ground state and exhibits high stability under ambient conditions (t1/2 =39 days). The crystal structure unambiguously shows a novel saddle-shaped π-conjugated carbon skeleton due to the steric hindrance of the central cove-edged bischrysene unit. UV/Vis spectral measurements revealed that the title molecule has a very narrow optical energy gap of 0.92 eV, which is consistent with the electrochemical analysis and further supported by density functional theory (DFT) calculations.

17. Exact ground state properties of the classical Heisenberg model for giant magnetic molecules

SciTech Connect

Axenovich, Maria; Luban, Marshall

2001-03-01

We find the exact ground state energy and magnetic moment for an arbitrary magnetic field H of the classical Heisenberg model of spins on the vertices of an icosidodecahedron. This model provides an accurate description of the magnetic properties of the giant paramagnetic molecule {l_brace}Mo{sub 72}Fe{sub 30}{r_brace} in which 30 Fe{sup 3+} ions are coupled via antiferromagnetic exchange. The strong frustration of the magnetic interaction in the molecule is relaxed when the angle between nearest-neighbor spins is 120{sup o}. We predict that the magnetic moment is linear with H until saturating at a critical field H{sub c}, and this is consistent with the results of a recent experiment at 0.46 K. We derive our results using a graph-theoretical construction and a special property, three-colorability, of the icosidodecahedron. We also consider spins on the vertices of an octahedron, icosahedron, and dodecahedron.

18. Sympathetic Ground State Cooling and Time-Dilation Shifts in an 27Al+ Optical Clock

NASA Astrophysics Data System (ADS)

Chen, J.-S.; Brewer, S. M.; Chou, C. W.; Wineland, D. J.; Leibrandt, D. R.; Hume, D. B.

2017-02-01

We report on Raman sideband cooling of 25Mg+ to sympathetically cool the secular modes of motion in a 25Mg+-27Al+ two-ion pair to near the three-dimensional (3D) ground state. The evolution of the Fock-state distribution during the cooling process is studied using a rate-equation simulation, and various heating sources that limit the efficiency of 3D sideband cooling in our system are discussed. We characterize the residual energy and heating rates of all of the secular modes of motion and estimate a secular motion time-dilation shift of -(1.9 ±0.1 )×10-18 for an 27Al+ clock at a typical clock probe duration of 150 ms. This is a 50-fold reduction in the secular motion time-dilation shift uncertainty in comparison with previous 27Al+ clocks.

19. Sympathetic Ground State Cooling and Time-Dilation Shifts in an ^{27}Al^{+} Optical Clock.

PubMed

Chen, J-S; Brewer, S M; Chou, C W; Wineland, D J; Leibrandt, D R; Hume, D B

2017-02-03

We report on Raman sideband cooling of ^{25}Mg^{+} to sympathetically cool the secular modes of motion in a ^{25}Mg^{+}-^{27}Al^{+} two-ion pair to near the three-dimensional (3D) ground state. The evolution of the Fock-state distribution during the cooling process is studied using a rate-equation simulation, and various heating sources that limit the efficiency of 3D sideband cooling in our system are discussed. We characterize the residual energy and heating rates of all of the secular modes of motion and estimate a secular motion time-dilation shift of -(1.9±0.1)×10^{-18} for an ^{27}Al^{+} clock at a typical clock probe duration of 150 ms. This is a 50-fold reduction in the secular motion time-dilation shift uncertainty in comparison with previous ^{27}Al^{+} clocks.

20. Formation of Triplet Positron-helium Bound State by Stripping of Positronium Atoms in Collision with Ground State Helium

NASA Technical Reports Server (NTRS)

Drachman, Richard J.

2006-01-01

Formation of triplet positron-helium bound state by stripping of positronium atoms in collision with ground state helium JOSEPH DI RlENZI, College of Notre Dame of Maryland, RICHARD J. DRACHMAN, NASA/Goddard Space Flight Center - The system consisting of a positron and a helium atom in the triplet state e(+)He(S-3)(sup e) was conjectured long ago to be stable [1]. Its stability has recently been established rigorously [2], and the values of the energies of dissociation into the ground states of Ps and He(+) have also been reported [3] and [4]. We have evaluated the cross-section for this system formed by radiative attachment of a positron in triplet He state and found it to be small [5]. The mechanism of production suggested here should result in a larger cross-section (of atomic size) which we are determining using the Born approximation with simplified initial and final wave functions.

1. Band gap energy and optical transitions in polyenes formed by thermal decomposition of polyvinyl alcohol

NASA Astrophysics Data System (ADS)

Kulak, A. I.; Bondarava, G. V.; Shchurevich, O. A.

2013-07-01

The band gap of the ensemble of oligoene clusters formed by thermocatalytic decomposition of polyvinyl alcohol is parametrized using optical absorption spectra. A band gap energy of E gm =1.53 ± 0.02 eV at the end of an infinite polyene chain is found by extrapolating the energies of π → π* transitions in clusters with a number of double bonds varying from 4 to 12. This value is close to the band gap of trans-polyacetylene and the lower bound for the Tauc energy E gT =1.50 eV, which characterizes the minimum interband transition energy. E gT is essentially independent of the concentration of oligoene clusters, which is determined by the concentration of the AlCl3 thermal decomposition catalyst. The Urbach energy determined from the long wavelength edge of the spectrum falls from 2.21 to 0.66 eV as the AlCl3 concentration is raised from 11.1 to 41.7 mmol per mol of polyvinyl alcohol structural units.

2. Energy transfer from Rhodamine-B to Oxazine-170 in the presence of photonic stop band

NASA Astrophysics Data System (ADS)

Kedia, Sunita; Sinha, Sucharita

2015-03-01

Photonic crystals can effectively suppress spontaneous emission of embedded emitter in the direction were photonic stop band overlaps emission band of emitter. This property of PhC has been successfully exploited to enhance energy transfer from a donor Rhodamine-B dye to an acceptor Oxazine-170 dye by inhibiting the fluorescence emission of donor in a controlled manner. Self-assembled PhC were synthesized using RhB dye doped polystyrene microspheres subsequently infiltrated with O-170 dye molecules dissolved in ethanol. An angle dependent enhancement of emission intensity of acceptor via energy transfer in photonic crystal environment was observed. These results were compared with observations made on a dye mixture solution of the same two dyes. Restricted number of available modes in photonic crystal inhibited de-excitation of donor thereby enabling efficient transfer of energy from excited donor to acceptor dye molecules.

3. Intervalley energy of GaN conduction band measured by femtosecond pump-probe spectroscopy

NASA Astrophysics Data System (ADS)

Marcinkevičius, Saulius; Uždavinys, Tomas K.; Foronda, Humberto M.; Cohen, Daniel A.; Weisbuch, Claude; Speck, James S.

2016-12-01

Time-resolved transmission and reflection measurements were performed for bulk GaN at room temperature to evaluate the energy of the first conduction band satellite valley. The measurements showed clear threshold-like spectra for transmission decay and reflection rise times. The thresholds were associated with the onset of the intervalley electron scattering. Transmission measurements with pump and probe pulses in the near infrared produced an intervalley energy of 0.97 ±0.02 eV. Ultraviolet pump and infrared probe reflection provided a similar value. Comparison of the threshold energies obtained in these experiments allowed estimating the hole effective mass in the upper valence band to be 1.4 m0 . Modeling of the reflection transients with rate equations has allowed estimating electron-LO (longitudinal optical) phonon scattering rates and the satellite valley effective mass.

4. Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Zhang, Ping; Wang, Bao-Tian; Zhao, Xian-Geng

2010-10-01

Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically study the structural, electronic, mechanical, thermodynamic properties, and pressure-induced structural transition of PuO2 . To properly describe the strong correlation in Pu5f electrons, the local-density approximation (LDA)+U and the generalized gradient approximation+U theoretical formalisms have been employed. We optimize U parameter in calculating the total energy, lattice parameters, and bulk modulus at nonmagnetic, ferromagnetic, and antiferromagnetic configurations for both ground-state fluorite structure and high-pressure cotunnite structure. Best agreement with experiments is obtained by tuning the effective Hubbard parameter U at around 4 eV within LDA+U approach. After carefully testing the validity of the ground-state calculation, we further investigate the bonding nature, elastic constants, various moduli, Debye temperature, hardness, ideal tensile strength, and phonon dispersion for fluorite PuO2 . Some thermodynamic properties, e.g., Gibbs free energy, volume thermal expansion, and specific heat are also calculated. As for cotunnite phase, besides elastic constants, various moduli, and Debye temperature at 0 GPa, we have further presented our calculated electronic, structural, and magnetic properties for PuO2 under pressure up to 280 GPa. A metallic transition at around 133 GPa and an isostructural transition in pressure range of 75-133 GPa are predicted. Additionally, as an illustration on the valency trend and subsequent effect on the mechanical properties, the calculated results for other actinide metal dioxides ( ThO2 , UO2 , and NpO2 ) are also presented.

5. Crystal field influence on the {sup 8}S{sub 7/2} ground state splitting of Bk{sup 4+} in CeF{sub 4}.

SciTech Connect

Brito, H. F.; Liu, G. K.; Chemistry; Univ. of San Paulo

2000-03-01

The one-particle models of crystal-field theory provide a qualitative interpretation for the observed ground state splitting of four Kramers doublets of the {sup 8}S{sub 7/2} of Bk{sup 4+} doped into CeF{sub 4}. A set of nine nonzero (B{sup k}{sub q}) parameters corresponding a C{sub 2v} point symmetry provide a very good correlation between the experimental data and simulated energy level schemes within a rms deviation of 13.7 cm{sup -1}. The calculated and experimental energy values have the same order-of-magnitude for the ground state and excited components. The total ground state splitting of the S-state ions of f-elements such as Bk{sup 4+} in CeF{sub 4} is larger when compared with Cm{sup 3+} :LaCl{sub 3} and Gd{sup 3+} :La(C{sub 2}H{sub 5}SO{sub 4}){sub 3}-9H{sub 2}O ions. The so-called crystal-field strength parameter, N{sub v}, increases as a function of the increasing maximum splitting of the ground state due to a decrease in the participation of the pure {sup 8}S{sub 7/2} in the final composition of the ground state eigenvector.

6. Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SAT

NASA Astrophysics Data System (ADS)

Huang, Wenxuan; Kitchaev, Daniil A.; Dacek, Stephen T.; Rong, Ziqin; Urban, Alexander; Cao, Shan; Luo, Chuan; Ceder, Gerbrand

2016-10-01

Lattice models, also known as generalized Ising models or cluster expansions, are widely used in many areas of science and are routinely applied to the study of alloy thermodynamics, solid-solid phase transitions, magnetic and thermal properties of solids, fluid mechanics, and others. However, the problem of finding and proving the global ground state of a lattice model, which is essential for all of the aforementioned applications, has remained unresolved for relatively complex practical systems, with only a limited number of results for highly simplified systems known. In this paper, we present a practical and general algorithm that provides a provable periodically constrained ground state of a complex lattice model up to a given unit cell size and in many cases is able to prove global optimality over all other choices of unit cell. We transform the infinite-discrete-optimization problem into a pair of combinatorial optimization (MAX-SAT) and nonsmooth convex optimization (MAX-MIN) problems, which provide upper and lower bounds on the ground state energy, respectively. By systematically converging these bounds to each other, we may find and prove the exact ground state of realistic Hamiltonians whose exact solutions are difficult, if not impossible, to obtain via traditional methods. Considering that currently such practical Hamiltonians are solved using simulated annealing and genetic algorithms that are often unable to find the true global energy minimum and inherently cannot prove the optimality of their result, our paper opens the door to resolving longstanding uncertainties in lattice models of physical phenomena. An implementation of the algorithm is available at https://github.com/dkitch/maxsat-ising.

7. Determination of the first satellite valley energy in the conduction band of wurtzite GaN by near-band-gap photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Piccardo, Marco; Martinelli, Lucio; Iveland, Justin; Young, Nathan; DenBaars, Steven P.; Nakamura, Shuji; Speck, James S.; Weisbuch, Claude; Peretti, Jacques

2014-06-01

The position of the first satellite valley in wurtzite GaN is directly determined by near-band-gap photoemission spectroscopy of p-doped GaN activated to negative electron affinity. The photoemission spectra exhibit two structures, with fixed energy position, which originate from electrons accumulated in the conduction band valleys of the bulk material. We assigned the two observed features respectively to Γ and L valleys and obtain an intervalley energy separation of 0.90±0.08 eV, well below the theoretical values of the lowest subsidiary valley energy provided by ab initio calculations.

8. Fragile surface zero-energy flat bands in three-dimensional chiral superconductors

NASA Astrophysics Data System (ADS)

Kobayashi, Shingo; Tanaka, Yukio; Sato, Masatoshi

2015-12-01

We study surface zero-energy flat bands in three-dimensional chiral superconductors with pz(px+i py) ν -wave pairing symmetry (ν is a nonzero integer), based on topological arguments and tunneling conductance. It is shown that the surface flat bands are fragile against (i) the surface misorientation and (ii) the surface Rashba spin-orbit interaction. The fragility of (i) is specific to chiral SCs, whereas that of (ii) happens for general odd-parity SCs. We demonstrate that these flat-band instabilities vanish or suppress a zero-bias conductance peak in a normal/insulator/superconductor junction, which behavior is clearly different from high-Tc cuprates and noncentrosymmetric superconductors. By calculating the angle-resolved conductance, we also discuss a topological surface state associated with the coexistence of line and point nodes.

9. Search for two-{gamma} sum-energy peaks in the decay out of superdeformed bands

SciTech Connect

Blumenthal, D.; Khoo, T.L.; Lauritsen, T.

1995-08-01

The spectrum of {gamma}rays decaying out of the superdeformed (SD) band in {sup 192}Hg has a quasicontinuous distribution. Whereas methods to construct level schemes from discrete lines in coincidence spectra are well established, new techniques must still be developed to extract information from coincidences involving quasicontinuous {gamma}rays. From an experiment using Eurogam, we obtained impressively clean 1- and 2-dimensional {gamma} spectra from pairwise or single gates, respectively, on the transitions of the SD band in {sup 192}Hg. We investigated methods to exploit the 2-dimensional quasicontinuum spectra coincident with the SD band to determine the excitation energy of the SD band above the normal yrast line. No strong peaks were observed in the 2-{gamma} sum spectra; only candidates of peaks at a 2-3 {sigma} level were found. This suggests that 2-{gamma} decay is not the dominant decay branch out of SD bands, consistent with the observed multiplicity of 3.2. We shall next search for peaks in sum-spectra of 3 {gamma}s.

10. Observation of γ-vibrations and alignments built on non-ground-state configurations in ¹⁵⁶Dy

DOE PAGES

Zhu, C. -H.; Hartley, D. J.; Riedinger, L. L.; ...

2015-03-26

The exact nature of the lowest Kπ=2⁺ rotational bands in all deformed nuclei remains obscure. Traditionally they are assumed to be collective vibrations of the nuclear shape in the γ degree of freedom perpendicular to the nuclear symmetry axis. Very few such γ-bands have been traced past the usual back-bending rotational alignments of high-j nucleons. We have investigated the structure of positive-parity bands in the N=90 nucleus ¹⁵⁶Dy, using the ¹⁴⁸Nd(¹²C,4n)¹⁵⁶Dy reaction at 65 MeV, observing the resulting γ-ray transitions with the Gammasphere array. The even- and odd-spin members of the π=2⁺ γ-band are observed to 32⁺ and 31⁺ respectively.more » This rotational band faithfully tracks the ground-state configuration to the highest spins. The members of a possible γ-vibration built on the aligned yrast S-band are observed to spins 28⁺ and 27⁺. An even-spin positive-parity band, observed to spin 24⁺, is a candidate for an aligned S-band built on the seniority-zero configuration of the 0₂⁺ state at 676 keV. As a result, the crossing of this band with the 0₂⁺ band is at hwc = 0.28(1) MeV and is consistent with the configuration of the 0₂⁺ band not producing any blocking of the monopole pairing.« less

11. Observation of γ-vibrations and alignments built on non-ground-state configurations in ¹⁵⁶Dy

SciTech Connect

Zhu, C. -H.; Hartley, D. J.; Riedinger, L. L.; Sharpey-Schafer, J. F.; Almond, J. M.; Beausang, C.; Carpenter, M. P.; Chiara, C. J.; Cooper, N.; Curien, D.; Gall, B. J. P.; Garrett, P. E.; Janssens, R. V. F.; Kondev, F. G.; Kulp, W. D.; Lauritsen, T.; McCutchan, E. A.; Miller, D.; Piot, J.; Redon, N.; Riley, M. A.; Simpson, J.; Stefanescu, I.; Werner, V.; Wang, X.; Wood, J. L.; Majola, S. N. T.; Zhu, S.

2015-03-26

The exact nature of the lowest Kπ=2⁺ rotational bands in all deformed nuclei remains obscure. Traditionally they are assumed to be collective vibrations of the nuclear shape in the γ degree of freedom perpendicular to the nuclear symmetry axis. Very few such γ-bands have been traced past the usual back-bending rotational alignments of high-j nucleons. We have investigated the structure of positive-parity bands in the N=90 nucleus ¹⁵⁶Dy, using the ¹⁴⁸Nd(¹²C,4n)¹⁵⁶Dy reaction at 65 MeV, observing the resulting γ-ray transitions with the Gammasphere array. The even- and odd-spin members of the π=2⁺ γ-band are observed to 32⁺ and 31⁺ respectively. This rotational band faithfully tracks the ground-state configuration to the highest spins. The members of a possible γ-vibration built on the aligned yrast S-band are observed to spins 28⁺ and 27⁺. An even-spin positive-parity band, observed to spin 24⁺, is a candidate for an aligned S-band built on the seniority-zero configuration of the 0₂⁺ state at 676 keV. As a result, the crossing of this band with the 0₂⁺ band is at hwc = 0.28(1) MeV and is consistent with the configuration of the 0₂⁺ band not producing any blocking of the monopole pairing.

12. Derivation of novel human ground state naive pluripotent stem cells.

PubMed

Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H

2013-12-12

Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation

13. Kinetically blocked stable heptazethrene and octazethrene: closed-shell or open-shell in the ground state?

PubMed

Li, Yuan; Heng, Wee-Kuan; Lee, Byung Sun; Aratani, Naoki; Zafra, José L; Bao, Nina; Lee, Richmond; Sung, Young Mo; Sun, Zhe; Huang, Kuo-Wei; Webster, Richard D; López Navarrete, Juan T; Kim, Dongho; Osuka, Atsuhiro; Casado, Juan; Ding, Jun; Wu, Jishan

2012-09-12

Polycyclic aromatic hydrocarbons with an open-shell singlet biradical ground state are of fundamental interest and have potential applications in materials science. However, the inherent high reactivity makes their synthesis and characterization very challenging. In this work, a convenient synthetic route was developed to synthesize two kinetically blocked heptazethrene (HZ-TIPS) and octazethrene (OZ-TIPS) compounds with good stability. Their ground-state electronic structures were systematically investigated by a combination of different experimental methods, including steady-state and transient absorption spectroscopy, variable temperature NMR, electron spin resonance (ESR), superconducting quantum interfering device (SQUID), FT Raman, and X-ray crystallographic analysis, assisted by unrestricted symmetry-broken density functional theory (DFT) calculations. All these demonstrated that the heptazethrene derivative HZ-TIPS has a closed-shell ground state while its octazethrene analogue OZ-TIPS with a smaller energy gap exists as an open-shell singlet biradical with a large measured biradical character (y = 0.56). Large two-photon absorption (TPA) cross sections (σ((2))) were determined for HZ-TIPS (σ((2))(max) = 920 GM at 1250 nm) and OZ-TIPS (σ((2))(max) = 1200 GM at 1250 nm). In addition, HZ-TIPS and OZ-TIPS show a closely stacked 1D polymer chain in single crystals.

14. A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

PubMed

Zhang, Tianyuan; Evangelista, Francesco A

2016-09-13

In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased toward any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation effects. This point is illustrated in benchmark computations on N2 at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% determinants of full CI space. We also report computations on the ground state of C2 with up to quaduple-ζ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals, and its accuracy may be tuned to match that of FCIQMC and DMRG.

15. Characterizing topological order by studying the ground States on an infinite cylinder.

PubMed

Cincio, L; Vidal, G

2013-02-08

Given a microscopic lattice Hamiltonian for a topologically ordered phase, we propose a numerical approach to characterize its emergent anyon model and, in a chiral phase, also its gapless edge theory. First, a tensor network representation of a complete, orthonormal set of ground states on a cylinder of infinite length and finite width is obtained through numerical optimization. Each of these ground states is argued to have a different anyonic flux threading through the cylinder. Then a quasiorthogonal basis on the torus is produced by chopping off and reconnecting the tensor network representation on the cylinder. From these two bases, and by using a number of previous results, most notably the recent proposal of Y. Zhang et al. [Phys. Rev. B 85, 235151 (2012)] to extract the modular U and S matrices, we obtain (i) a complete list of anyon types i, together with (ii) their quantum dimensions d(i) and total quantum dimension D, (iii) their fusion rules N(ij)(k), (iv) their mutual statistics, as encoded in the off-diagonal entries S(ij) of S, (v) their self-statistics or topological spins θ(i), (vi) the topological central charge c of the anyon model, and, in a chiral phase (vii) the low energy spectrum of each sector of the boundary conformal field theory. As a concrete application, we study the hard-core boson Haldane model by using the two-dimensional density matrix renormalization group. A thorough characterization of its universal bulk and edge properties unambiguously shows that it realizes a ν=1/2 bosonic fractional quantum Hall state.

16. Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.; Taylor, Peter R.; Walch, Stephen P.

1986-01-01

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

17. Augustine Band of Cahuilla Indians Energy Conservation and Options Analysis - Final Report

SciTech Connect

Paul Turner

2008-07-11

The Augustine Band of Cahuilla Indians was awarded a grant through the Department of Energy First Steps program in June of 2006. The primary purpose of the grant was to enable the Tribe to develop energy conservation policies and a strategy for alternative energy resource development. All of the work contemplated by the grant agreement has been completed and the Tribe has begun implementing the resource development strategy through the construction of a 1.0 MW grid-connected photovoltaic system designed to offset a portion of the energy demand generated by current and projected land uses on the Tribe’s Reservation. Implementation of proposed energy conservation policies will proceed more deliberately as the Tribe acquires economic development experience sufficient to evaluate more systematically the interrelationships between conservation and its economic development goals.

18. Quantitative operando visualization of the energy band depth profile in solar cells

PubMed Central

Chen, Qi; Mao, Lin; Li, Yaowen; Kong, Tao; Wu, Na; Ma, Changqi; Bai, Sai; Jin, Yizheng; Wu, Dan; Lu, Wei; Wang, Bing; Chen, Liwei

2015-01-01

The energy band alignment in solar cell devices is critically important because it largely governs elementary photovoltaic processes, such as the generation, separation, transport, recombination and collection of charge carriers. Despite the expenditure of considerable effort, the measurement of energy band depth profiles across multiple layers has been extremely challenging, especially for operando devices. Here we present direct visualization of the surface potential depth profile over the cross-sections of operando organic photovoltaic devices using scanning Kelvin probe microscopy. The convolution effect due to finite tip size and cantilever beam crosstalk has previously prohibited quantitative interpretation of scanning Kelvin probe microscopy-measured surface potential depth profiles. We develop a bias voltage-compensation method to address this critical problem and obtain quantitatively accurate measurements of the open-circuit voltage, built-in potential and electrode potential difference. PMID:26166580

19. Quantitative operando visualization of the energy band depth profile in solar cells.

PubMed

Chen, Qi; Mao, Lin; Li, Yaowen; Kong, Tao; Wu, Na; Ma, Changqi; Bai, Sai; Jin, Yizheng; Wu, Dan; Lu, Wei; Wang, Bing; Chen, Liwei

2015-07-13

The energy band alignment in solar cell devices is critically important because it largely governs elementary photovoltaic processes, such as the generation, separation, transport, recombination and collection of charge carriers. Despite the expenditure of considerable effort, the measurement of energy band depth profiles across multiple layers has been extremely challenging, especially for operando devices. Here we present direct visualization of the surface potential depth profile over the cross-sections of operando organic photovoltaic devices using scanning Kelvin probe microscopy. The convolution effect due to finite tip size and cantilever beam crosstalk has previously prohibited quantitative interpretation of scanning Kelvin probe microscopy-measured surface potential depth profiles. We develop a bias voltage-compensation method to address this critical problem and obtain quantitatively accurate measurements of the open-circuit voltage, built-in potential and electrode potential difference.

20. STABILITY IN BCC TRANSITION METALS: MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING

SciTech Connect

Landa, A; Soderlind, P; Ruban, A; Peil, O; Vitos, L

2009-08-28

The phase stability of the bcc Group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the bcc phase. This counterintuitive behavior is explained by competing mechanisms that dominate depending on particular dopand. We show that band-structure effects dictate stability when a particular Group VB metal is alloyed with its nearest neighbors within the same d-transition series. In this case, the neighbor with less (to the left) and more (to the right) d electrons, destabilize and stabilize bcc, respectively. When alloying with neighbors of different d-transition series, electrostatic Madelung energy dominates over the band energy and always stabilizes the bcc phase.

1. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

NASA Astrophysics Data System (ADS)

Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.

2016-07-01

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from -1.2 eV for the cubic ice basal surface up to -1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.

2. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

NASA Technical Reports Server (NTRS)

Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

2013-01-01

The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of the electron density for an individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closest neighbours reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

3. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

NASA Technical Reports Server (NTRS)

Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

2013-01-01

The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of electron density for na individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closet neighbors reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

4. Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge

SciTech Connect

Inaoka, Takeshi Furukawa, Takuro; Toma, Ryo; Yanagisawa, Susumu

2015-09-14

By means of a hybrid density-functional method, we investigate the tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge. We consider [001], [111], and [110] uniaxial tensility and (001), (111), and (110) biaxial tensility. Under the condition of no normal stress, we determine both normal compression and internal strain, namely, relative displacement of two atoms in the primitive unit cell, by minimizing the total energy. We identify those strain types which can induce the band-gap transition, and evaluate the critical strain coefficient where the gap transition occurs. Either normal compression or internal strain operates unfavorably to induce the gap transition, which raises the critical strain coefficient or even blocks the transition. We also examine how each type of tensile strain decreases the band-gap energy, depending on its orientation. Our analysis clearly shows that synergistic operation of strain orientation and band anisotropy has a great influence on the gap transition and the gap energy.

5. The Effect of Carbon Nanotube on Band Gap Energy of TiO2 Nanoparticles

NASA Astrophysics Data System (ADS)

Taleshi, F.

2015-05-01

A composite of TiO2-carbon nanotubes (CNTs) was synthesized via a sol-gel method. The structure and morphology of the nanocomposite samples were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The optical properties of the samples were studied using UV-Vis spectroscopy. The results show that CNTs can decrease the value of band gap energy of TiO2 nanoparticles considerably.

6. Negative Ion Photoelectron Spectroscopy Confirms the Prediction that D-3h Carbontrioxide (CO3) Has a Singlet Ground State

SciTech Connect

Hrovat, David; Hou, Gao-Lei; Chen, Bo; Wang, Xue B.; Borden, Weston

2015-11-13

The CO3 radical anion (CO3•–) has been formed by electrospraying carbonate dianion (CO32–) into the gas phase. The negative ion photoelectron (NIPE) spectrum of CO3•– shows that, unlike trimethylenemethane [C(CH2)3], carbontrioxide (CO3) has a singlet ground state. From the NIPE spectrum, the electron affinity of CO3 was determined to be EA = 4.06 ± 0.03 eV, and the singlet-triplet energy difference was found to be ΔEST = - 17.8 ± 0.9 kcal/mol. B3LYP, CCSD(T), and CASPT2 calculations all find that the two lowest triplet states of CO3 are very close in energy, a prediction that is confirmed by the relative intensities of the bands in the NIPE spectrum of CO3•–. The 560 cm-1 vibrational progression, seen in the low energy region of the triplet band, enables the identification of the lowest, Jahn-Teller-distorted, triplet state as 3A1, in which both unpaired electrons reside in σ MOs, rather than 3A2, in which one unpaired electron occupies the b2 σ MO, and the other occupies the b1 π MO.

7. On the influence of nonlinearities on vibrational energy transduction under band-limited noise excitations

NASA Astrophysics Data System (ADS)

Nakano, K.; Su, D.; Zheng, R.; Cartmell, M.

2016-09-01

Vibrational energy harvesters are often excited by band-limited noise excitations. In this paper, the influence of the stiffness nonlinearity on the transduction of the energy harvester and the relative performance of linear, monostable hardening-type and bistable energy harvesters are compared and investigated. The performance is experimentally compared under band-limited noise excitations of different levels, bandwidths, and centre frequencies at first. The rms output power delivered to the same load resistance is measured and compared under the same excitation levels, which indicts the constant electrical damping level. It is shown that the effect of nonlinearities is strongly dependent on the excitation parameters. Under a moderate excitation level it is shown that the monostable hardening-type oscillator performs worse than its linear counterpart under band-limited excitation. However, the results also illustrate that for the most part of the frequency and bandwidth range considered, the bistable harvester can outperforms the linear variant but for around the peak output area. Moreover, the comparison is also numerically conducted with the consideration of the optimised electrical damping level and the displacement constraint of the device. General conclusions are drawn based on the experimental observations.

8. Observation of the bottomonium ground state in the decay Upsilon(3S)-->gammaetab.

PubMed

Aubert, B; Bona, M; Karyotakis, Y; Lees, J P; Poireau, V; Prencipe, E; Prudent, X; Tisserand, V; Garra Tico, J; Grauges, E; Lopez, L; Palano, A; Pappagallo, M; Eigen, G; Stugu, B; Sun, L; Abrams, G S; Battaglia, M; Brown, D N; Cahn, R N; Jacobsen, R G; Kerth, L T; Kolomensky, Yu G; Lynch, G; Osipenkov, I L; Ronan, M T; Tackmann, K; Tanabe, T; Hawkes, C M; Soni, N; Watson, A T; Koch, H; Schroeder, T; Walker, D; Asgeirsson, D J; Fulsom, B G; Hearty, C; Mattison, T S; McKenna, J A; Barrett, M; Khan, A; Blinov, V E; Bukin, A D; Buzykaev, A R; Druzhinin, V P; Golubev, V B; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Todyshev, K Yu; Bondioli, M; Curry, S; Eschrich, I; Kirkby, D; Lankford, A J; Lund, P; Mandelkern, M; Martin, E C; Stoker, D P; Abachi, S; Buchanan, C; Gary, J W; Liu, F; Long, O; Shen, B C; Vitug, G M; Yasin, Z; Zhang, L; Sharma, V; Campagnari, C; Hong, T M; Kovalskyi, D; Mazur, M A; Richman, J D; Beck, T W; Eisner, A M; Flacco, C J; Heusch, C A; Kroseberg, J; Lockman, W S; Martinez, A J; Schalk, T; Schumm, B A; Seiden, A; Wilson, M G; Winstrom, L O; Cheng, C H; Doll, D A; Echenard, B; Fang, F; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Andreassen, R; Mancinelli, G; Meadows, B T; Mishra, K; Sokoloff, M D; Bloom, P C; Ford, W T; Gaz, A; Hirschauer, J F; Nagel, M; Nauenberg, U; Smith, J G; Ulmer, K A; Wagner, S R; Ayad, R; Soffer, A; Toki, W H; Wilson, R J; Altenburg, D D; Feltresi, E; Hauke, A; Jasper, H; Karbach, M; Merkel, J; Petzold, A; Spaan, B; Wacker, K; Kobel, M J; Mader, W F; Nogowski, R; Schubert, K R; Schwierz, R; Volk, A; Bernard, D; Bonneaud, G R; Latour, E; Verderi, M; Clark, P J; Playfer, S; Watson, J E; Andreotti, M; Bettoni, D; Bozzi, C; Calabrese, R; Cecchi, A; Cibinetto, G; Franchini, P; Luppi, E; Negrini, M; Petrella, A; Piemontese, L; Santoro, V; Baldini-Ferroli, R; Calcaterra, A; de Sangro, R; Finocchiaro, G; Pacetti, S; Patteri, P; Peruzzi, I M; Piccolo, M; Rama, M; Zallo, A; Buzzo, A; Contri, R; Lo Vetere, M; Macri, M M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Chaisanguanthum, K S; Morii, M; Adametz, A; Marks, J; Schenk, S; Uwer, U; Klose, V; Lacker, H M; Bard, D J; Dauncey, P D; Nash, J A; Tibbetts, M; Behera, P K; Chai, X; Charles, M J; Mallik, U; Cochran, J; Crawley, H B; Dong, L; Meyer, W T; Prell, S; Rosenberg, E I; Rubin, A E; Gao, Y Y; Gritsan, A V; Guo, Z J; Lae, C K; Arnaud, N; Béquilleux, J; D'Orazio, A; Davier, M; da Costa, J Firmino; Grosdidier, G; Höcker, A; Lepeltier, V; Le Diberder, F; Lutz, A M; Pruvot, S; Roudeau, P; Schune, M H; Serrano, J; Sordini, V; Stocchi, A; Wormser, G; Lange, D J; Wright, D M; Bingham, I; Burke, J P; Chavez, C A; Fry, J R; Gabathuler, E; Gamet, R; Hutchcroft, D E; Payne, D J; Touramanis, C; Bevan, A J; Clarke, C K; George, K A; Di Lodovico, F; Sacco, R; Sigamani, M; Cowan, G; Flaecher, H U; Hopkins, D A; Paramesvaran, S; Salvatore, F; Wren, A C; Brown, D N; Davis, C L; Denig, A G; Fritsch, M; Gradl, W; Schott, G; Alwyn, K E; Bailey, D; Barlow, R J; Chia, Y M; Edgar, C L; Jackson, G; Lafferty, G D; West, T J; Yi, J I; Anderson, J; Chen, C; Jawahery, A; Roberts, D A; Simi, G; Tuggle, J M; Dallapiccola, C; Li, X; Salvati, E; Saremi, S; Cowan, R; Dujmic, D; Fisher, P H; Sciolla, G; Spitznagel, M; Taylor, F; Yamamoto, R K; Zhao, M; Patel, P M; Robertson, S H; Lazzaro, A; Lombardo, V; Palombo, F; Bauer, J M; Cremaldi, L; Godang, R; Kroeger, R; Sanders, D A; Summers, D J; Zhao, H W; Simard, M; Taras, P; Viaud, F B; Nicholson, H; De Nardo, G; Lista, L; Monorchio, D; Onorato, G; Sciacca, C; Raven, G; Snoek, H L; Jessop, C P; Knoepfel, K J; LoSecco, J M; Wang, W F; Benelli, G; Corwin, L A; Honscheid, K; Kagan, H; Kass, R; Morris, J P; Rahimi, A M; Regensburger, J J; Sekula, S J; Wong, Q K; Blount, N L; Brau, J; Frey, R; Igonkina, O; Kolb, J A; Lu, M; Rahmat, R; Sinev, N B; Strom, D; Strube, J; Torrence, E; Castelli, G; Gagliardi, N; Margoni, M; Morandin, M; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Voci, C; del Amo Sanchez, P; Ben-Haim, E; Briand, H; Calderini, G; Chauveau, J; David, P; Del Buono, L; Hamon, O; Leruste, Ph; Ocariz, J; Perez, A; Prendki, J; Sitt, S; Gladney, L; Biasini, M; Covarelli, R; Manoni, E; Angelini, C; Batignani, G; Bettarini, S; Carpinelli, M; Cervelli, A; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Morganti, M; Neri, N; Paoloni, E; Rizzo, G; Walsh, J J; Lopes Pegna, D; Lu, C; Olsen, J; Smith, A J S; Telnov, A V; Anulli, F; Baracchini, E; Cavoto, G; del Re, D; Di Marco, E; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Jackson, P D; Gioi, L Li; Mazzoni, M A; Morganti, S; Piredda, G; Polci, F; Renga, F; Voena, C; Ebert, M; Hartmann, T; Schröder, H; Waldi, R; Adye, T; Franek, B; Olaiya, E O; Wilson, F F; Emery, S; Escalier, M; Esteve, L; Ganzhur, S F; de Monchenault, G Hamel; Kozanecki, W; Vasseur, G; Yèche, Ch; Zito, M; Chen, X R; Liu, H; Park, W; Purohit, M V; White, R M; Wilson, J R; Allen, M T; Aston, D; Bartoldus, R; Bechtle, P; Benitez, J F; Bertsche, K; Cai, Y; Cenci, R; Coleman, J P; Convery, M R; Decker, F J; Dingfelder, J C; Dorfan, J; Dubois-Felsmann, G P; Dunwoodie, W; Ecklund, S; Erickson, R; Field, R C; Fisher, A; Fox, J; Gabareen, A M; Gowdy, S J; Graham, M T; Grenier, P; Hast, C; Innes, W R; Iverson, R; Kaminski, J; Kelsey, M H; Kim, H; Kim, P; Kocian, M L; Kulikov, A; Leith, D W G S; Li, S; Lindquist, B; Luitz, S; Luth, V; Lynch, H L; Macfarlane, D B; Marsiske, H; Messner, R; Muller, D R; Neal, H; Nelson, S; Novokhatski, A; O'Grady, C P; Ofte, I; Perazzo, A; Perl, M; Ratcliff, B N; Rivetta, C; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Seeman, J; Snyder, A; Su, D; Sullivan, M K; Suzuki, K; Swain, S K; Thompson, J M; Va'vra, J; Van Winkle, D; Wagner, A P; Weaver, M; West, C A; Wienands, U; Wisniewski, W J; Wittgen, M; Wittmer, W; Wright, D H; Wulsin, H W; Yan, Y; Yarritu, A K; Yi, K; Yocky, G; Young, C C; Ziegler, V; Burchat, P R; Edwards, A J; Majewski, S A; Miyashita, T S; Petersen, B A; Wilden, L; Ahmed, S; Alam, M S; Ernst, J A; Pan, B; Saeed, M A; Zain, S B; Spanier, S M; Wogsland, B J; Eckmann, R; Ritchie, J L; Ruland, A M; Schilling, C J; Schwitters, R F; Drummond, B W; Izen, J M; Lou, X C; Bianchi, F; Gamba, D; Pelliccioni, M; Bomben, M; Bosisio, L; Cartaro, C; Della Ricca, G; Lanceri, L; Vitale, L; Azzolini, V; Lopez-March, N; Martinez-Vidal, F; Milanes, D A; Oyanguren, A; Albert, J; Banerjee, Sw; Bhuyan, B; Choi, H H F; Hamano, K; Kowalewski, R; Lewczuk, M J; Nugent, I M; Roney, J M; Sobie, R J; Gershon, T J; Harrison, P F; Ilic, J; Latham, T E; Mohanty, G B; Band, H R; Chen, X; Dasu, S; Flood, K T; Pan, Y; Pierini, M; Prepost, R; Vuosalo, C O; Wu, S L

2008-08-15

We report the results of a search for the bottomonium ground state etab(1S) in the photon energy spectrum with a sample of (109+/-1) million of Upsilon(3S) recorded at the Upsilon(3S) energy with the BABAR detector at the PEP-II B factory at SLAC. We observe a peak in the photon energy spectrum at Egamma=921.2(-2.8)+2.1(stat)+/-2.4(syst) MeV with a significance of 10 standard deviations. We interpret the observed peak as being due to monochromatic photons from the radiative transition Upsilon(3S)-->gammaetab(1S). This photon energy corresponds to an etab(1S) mass of 9388.9(-2.3)+3.1(stat)+/-2.7(syst) MeV/c2. The hyperfine Upsilon(1S)-etab(1S) mass splitting is 71.4(-3.1)+2.3(stat)+/-2.7(syst) MeV/c2. The branching fraction for this radiative Upsilon(3S) decay is estimated to be [4.8+/-0.5(stat)+/-1.2(syst)]x10(-4).

9. Pressure dependence of the band-gap energy in BiTeI

NASA Astrophysics Data System (ADS)

Güler-Kılıç, Sümeyra; Kılıç, ćetin

2016-10-01

The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected density-functional calculations. Comparative analysis of the results of these calculations shows that the band-gap energy of BiTeI decreases till it attains a minimum value of zero at a critical pressure, after which it increases again. The critical pressure corresponding to the closure of the band gap is calculated, at which BiTeI becomes a topological insulator. Comparison of the critical pressure to the pressure at which BiTeI undergoes a structural phase transition indicates that the closure of the band gap would not be hindered by a structural transformation. Moreover, the band-gap pressure coefficients of BiTeI are computed, and an expression of the critical pressure is devised in terms of these coefficients. Our findings indicate that the semilocal and dispersion-corrected approaches are in conflict about the compressibility of BiTeI, which result in overestimation and underestimation, respectively. Nevertheless, the effect of pressure on the atomic structure of BiTeI is found to be manifested primarily as the reduction of the width of the van der Waals gap according to both approaches, which also yield consistent predictions concerning the interlayer metallic bonding in BiTeI under compression. It is consequently shown that the calculated band-gap energies follow qualitatively and quantitatively the same trend within the two approximations employed here, and the transition to the zero-gap state occurs at the same critical width of the van der Waals gap.

10. Prediction of a new ground state of superhard compound B6O at ambient conditions

NASA Astrophysics Data System (ADS)

Dong, Huafeng; Oganov, Artem R.; Wang, Qinggao; Wang, Sheng-Nan; Wang, Zhenhai; Zhang, Jin; Esfahani, M. Mahdi Davari; Zhou, Xiang-Feng; Wu, Fugen; Zhu, Qiang

2016-08-01

Boron suboxide B6O, the hardest known oxide, has an Rm crystal structure (α-B6O) that can be described as an oxygen-stuffed structure of α-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two oxygen atoms occupying all octahedral voids in it. Here we show a new ground state of this compound at ambient conditions, Cmcm-B6O (β-B6O), which in all quantum-mechanical treatments that we tested comes out to be slightly but consistently more stable. Increasing pressure and temperature further stabilizes it with respect to the known α-B6O structure. β-B6O also has a slightly higher hardness and may be synthesized using different experimental protocols. We suggest that β-B6O is present in mixture with α-B6O, and its presence accounts for previously unexplained bands in the experimental Raman spectrum.

11. Prediction of a new ground state of superhard compound B6O at ambient conditions

PubMed Central

Dong, Huafeng; Oganov, Artem R.; Wang, Qinggao; Wang, Sheng-Nan; Wang, Zhenhai; Zhang, Jin; Esfahani, M. Mahdi Davari; Zhou, Xiang-Feng; Wu, Fugen; Zhu, Qiang

2016-01-01

Boron suboxide B6O, the hardest known oxide, has an Rm crystal structure (α-B6O) that can be described as an oxygen-stuffed structure of α-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two oxygen atoms occupying all octahedral voids in it. Here we show a new ground state of this compound at ambient conditions, Cmcm-B6O (β-B6O), which in all quantum-mechanical treatments that we tested comes out to be slightly but consistently more stable. Increasing pressure and temperature further stabilizes it with respect to the known α-B6O structure. β-B6O also has a slightly higher hardness and may be synthesized using different experimental protocols. We suggest that β-B6O is present in mixture with α-B6O, and its presence accounts for previously unexplained bands in the experimental Raman spectrum. PMID:27498718

12. Vanishing Electronic Energy Loss of Very Slow Light Ions in Insulators with Large Band Gaps

SciTech Connect

Markin, S. N.; Primetzhofer, D.; Bauer, P.

2009-09-11

Electronic energy loss of light ions in nanometer films of materials with large band gaps has been studied for very low velocities. For LiF, a threshold velocity is observed at 0.1 a.u. (250 eV/u), below which the ions move without transferring energy to the electronic system. For KCl, a lower (extrapolated) threshold velocity is found, identical for H and He ions. For SiO{sub 2}, no clear velocity threshold is observed for He particles. For protons and deuterons, electronic stopping is found to perfectly fulfill velocity scaling, as expected for binary ion-electron interaction.

13. Energy transport in weakly nonlinear wave systems with narrow frequency band excitation.

PubMed

Kartashova, Elena

2012-10-01

A novel discrete model (D model) is presented describing nonlinear wave interactions in systems with small and moderate nonlinearity under narrow frequency band excitation. It integrates in a single theoretical frame two mechanisms of energy transport between modes, namely, intermittency and energy cascade, and gives the conditions under which each regime will take place. Conditions for the formation of a cascade, cascade direction, conditions for cascade termination, etc., are given and depend strongly on the choice of excitation parameters. The energy spectra of a cascade may be computed, yielding discrete and continuous energy spectra. The model does not require statistical assumptions, as all effects are derived from the interaction of distinct modes. In the example given-surface water waves with dispersion function ω(2)=gk and small nonlinearity-the D model predicts asymmetrical growth of side-bands for Benjamin-Feir instability, while the transition from discrete to continuous energy spectrum, excitation parameters properly chosen, yields the saturated Phillips' power spectrum ~g(2)ω(-5). The D model can be applied to the experimental and theoretical study of numerous wave systems appearing in hydrodynamics, nonlinear optics, electrodynamics, plasma, convection theory, etc.

14. Pulsars in the Mid-Energy Gamma-Ray Band - Implications for ComPair

NASA Astrophysics Data System (ADS)

Ferrara, Elizabeth; Harding, Alice; ComPair Team

2017-01-01

The investigation of the high-energy gamma-ray band by Fermi has revolutionized our understanding of the populations of pulsars - and by extension neutron starts - in the Galactic field. However, there exist a number of pulsars with energy output that peaks below 500 GeV, and whose gamma-ray characteristics are not well constrained by Fermi. The Compton-Pair Telescope (ComPair) is a proposed wide-field medium-energy gamma-ray mission (0.2 keV to > 500 MeV), re-opening an energy regime that was last investigated by COMPTEL on the Compton Gamma-Ray Observatory. The increased sensitivity and spatial resolution of the proposed instrument may lead to a similar knowledge revolution for these MeV-peaked pulsars. Here we discuss the properties of the MeV-peaked pulsar population, and speculate on the potential new science that ComPair may provide.

15. The optical band gap and surface free energy of polyethylene modified by electron beam irradiations

NASA Astrophysics Data System (ADS)

2013-04-01

In this study, investigations have been carried out on electron beam irradiated ultra high molecular weight polyethylene (UHMWPE). Polyethylene samples were irradiated with 1.5 MeV electron beam at doses ranging from 50 to 500 kGy. Modifications in optical properties and photoluminescence behavior of the polymer were evaluated by UV-vis and photoluminescence techniques. Changes of surface layer composition of UHMWPE produced by electron irradiations were studied by Rutherford back scattering spectrometry (RBS). The change in wettability and surface free energy induced by irradiations was also investigated. The optical absorption studies reveal that both optical band gap and Urbach's energy decreases with increasing electron dose. A correlation between energy gap and the number of carbon atoms in clusters is discussed. Photoluminescence spectra were reveal remarkable decrease in the integrated luminescence intensity with increasing irradiation dose. Contact angle measurements showed that wettability and surface free energy increases with increasing the irradiation dose.

16. Energy conversion within infrared plasmonic absorption metamaterials for multi-band resonance

NASA Astrophysics Data System (ADS)

Li, Yongqian; Su, Lei; Xu, Xiaolun; Zhang, Chenglin; Wang, Binbin

2015-05-01

The energy conversion within the cross-shaped plasmonic absorber metamaterials (PAM) was investigated theoretically and numerically in the infrared range based on the Poynting's theorem of electromagnetic energy. From the microscopic details, the heat generation owing to the electric current accounts for the majority of the energy conversion, while the magnetic resonance plays a negligible role. The PAMs possess three distinct resonant peaks standing independently, which are attributed to the polarization sensitive excitation of plasmonic resonance. Field redistribution and enhancement associated with multiplex resonant electromagnetic wave passing through the PAM medium provided insight into the energy conversion processes inside the nanostructure. The research results will assist the design of novel plasmon enhanced infrared detectors with multiple-band detection.

17. The energy-band alignment at molybdenum disulphide and high-k dielectrics interfaces

SciTech Connect

Tao, Junguang; Chai, J. W.; Zhang, Z.; Pan, J. S.; Wang, S. J.

2014-06-09

Energy-band alignments for molybdenum disulphide (MoS{sub 2}) films on high-k dielectric oxides have been studied using photoemission spectroscopy. The valence band offset (VBO) at monolayer MoS{sub 2}/Al{sub 2}O{sub 3} (ZrO{sub 2}) interface was measured to be 3.31 eV (2.76 eV), while the conduction-band offset (CBO) was 3.56 eV (1.22 eV). For bulk MoS{sub 2}/Al{sub 2}O{sub 3} interface, both VBO and CBO increase by ∼0.3 eV, due to the upwards shift of Mo 4d{sub z{sup 2}} band. The symmetric change of VBO and CBO implies Fermi level pinning by interfacial states. Our finding ensures the practical application of both p-type and n-type MoS{sub 2} based complementary metal-oxide semiconductor and other transistor devices using Al{sub 2}O{sub 3} and ZrO{sub 2} as gate materials.

18. Photophysical Studies on Covalently-linked Naphthalene and TEMPO Free Radical Systems: Observation of a Charge Transfer State in the Ground State.

PubMed

Rane, Vinayak; Kundu, Sushma; Das, Ranjan

2015-09-01

A series of molecules containing a naphthalene chromophore and a stable free radical 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) covalently linked by a spacer group of different lengths have been synthesized. In n-hexane solution, their photophysical behavior was studied and compared with a system of freely moving naphthalene and the free radical TEMPO. The linked molecules showed strong quenching of the singlet and triplet states of the naphthalene moiety, compared to when naphthalene and TEMPO were not linked. The quenching efficiency decreased with increasing the length of the spacer group. In addition, new electronic absorption and emission bands, along with the usual bands of the individual moieties, were also seen. These news bands have been attributed to the formation of electron donor-acceptor charge-transfer complexes in the ground state, arising from the interaction between the two moieties in close proximity. The photophysical dynamics of the linked molecules has been rationalized by assuming the existence of two types of population of the linked molecules: folded and extended. The ground state complex formation is proposed to occur only in the folded conformation of the linked molecules. To our knowledge, this is possibly the first example of a ground state charge-transfer complex formation involving a TEMPO free radical and naphthalene.

19. Exact ground states of large two-dimensional planar Ising spin glasses

NASA Astrophysics Data System (ADS)

Pardella, G.; Liers, F.

2008-11-01

Studying spin-glass physics through analyzing their ground-state properties has a long history. Although there exist polynomial-time algorithms for the two-dimensional planar case, where the problem of finding ground states is transformed to a minimum-weight perfect matching problem, the reachable system sizes have been limited both by the needed CPU time and by memory requirements. In this work, we present an algorithm for the calculation of exact ground states for two-dimensional Ising spin glasses with free boundary conditions in at least one direction. The algorithmic foundations of the method date back to the work of Kasteleyn from the 1960s for computing the complete partition function of the Ising model. Using Kasteleyn cities, we calculate exact ground states for huge two-dimensional planar Ising spin-glass lattices (up to 30002 spins) within reasonable time. According to our knowledge, these are the largest sizes currently available. Kasteleyn cities were recently also used by Thomas and Middleton in the context of extended ground states on the torus. Moreover, they show that the method can also be used for computing ground states of planar graphs. Furthermore, we point out that the correctness of heuristically computed ground states can easily be verified. Finally, we evaluate the solution quality of heuristic variants of the L. Bieche approach.

20. Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

SciTech Connect

Caro, Miguel A.; Määttä, Jukka; Lopez-Acevedo, Olga; Laurila, Tomi

2015-01-21

In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Our explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.

1. Satellite observations of energy-banded ions during large geomagnetic storms: Event studies, statistics, and comparisons to source models

NASA Astrophysics Data System (ADS)

Colpitts, C. A.; Cattell, C. A.; Kozyra, J. U.; Thomsen, M. F.; Lavraud, B.

2016-07-01

Energy-banded ions from tens to ten thousands of eV are observed in the low-latitude auroral and subauroral zones during every large (minimum Dst < -150 nT) geomagnetic storm encountered by the FAST satellite. The banded ions persist for many FAST orbits, lasting up to 12 h, in both the northern and southern hemispheres. The energy-banded ions often have more than six distinct bands, and the O+, He+, and H+ bands are often observed at the same energies. The bands are extensive in latitude (~50-75° on the dayside, often extending to 45°) and magnetic local time, covering all magnetic local time over the data set of storms. The distributions are peaked in the perpendicular direction at the altitudes of the FAST satellite (~350-4175 km), although in some cases the precipitating component dominates for the lowest energy bands. At the same time, for some of the events studied in detail, long-lasting intervals of field-aligned energy dispersed ions from ~100 eV to 40 keV are seen in Los Alamos National Laboratory geosynchronous observations, primarily on the dayside and after magnetosheath encounters (i.e., highly compressed magnetosphere). We present both case and statistical studies of the banded ions. These bands are a new phenomenon associated with all large storms, which are distinctly different from other banded populations, and are not readily interpreted using previous models for particle sources, transport, and loss. The energy-banded ions are an energetically important component of the inner magnetosphere during the most intense magnetic storms.

2. Matrix elements for the ground-state to ground-state 2{nu}{beta}{sup -}{beta}{sup -} decay of Te isotopes in a hybrid model

SciTech Connect

Bes, D. R.; Civitarese, O.

2010-01-15

Theoretical matrix elements, for the ground-state to ground-state two-neutrino double-{beta}-decay mode (2{nu}{beta}{sup -}{beta}{sup -}gs->gs) of {sup 128,130}Te isotopes, are calculated within a formalism that describes interactions between neutrons in a superfluid phase and protons in a normal phase. The elementary degrees of freedom of the model are proton-pair modes and pairs of protons and quasineutrons. The calculation is basically a parameter-free one, because all relevant parameters are fixed from the phenomenology. A comparison with the available experimental data is presented.

3. Energy-band structure of CdTe and Si: a sp 3(s ∗) 2k.p model

NASA Astrophysics Data System (ADS)

Boujdaria, Kais; Zitouni, Omar

2004-01-01

The energy bands of the direct-band-gap semiconductor (CdTe) as well as the indirect-band-gap semiconductor (Si), throughout the entire Brillouin zone, have been obtained by diagonalizing a 24×24 k.p Hamiltonian referred to basis states at k=0. We extend the sp 3s ∗ basis functions by the inclusion of sV∗ orbitals. We find that the sp 3'd'(s ∗) 2k.p model is fairly sufficient to describe the electronic structure of these systems over a wide energy range, obviating the use of any d orbitals. Finally, the comparison with available theoretical results shows that the present model reproduces known results for bulk CdTe and Si, that is, their band structure, including s and p valence bands and the lowest two conduction bands.

4. Ground state properties of superheavy nuclei with Z=117 and Z=119

SciTech Connect

Ren Zhongzhou; Chen Dinghan; Xu Chang

2006-11-02

We review the current studies on the ground-state properties of superheavy nuclei. It is shown that there is shape coexistence for the ground state of many superheavy nuclei from different models and many superheavy nuclei are deformed. This can lead to the existence of isomers in superheavy region and it plays an important role for the stability of superheavy nuclei. Some new results on Z=117 and Z=119 isotopes are presented. The agreement between theoretical results and experimental data clearly demonstrates the validity of theoretical models for the ground-state properties of superheavy nuclei.

5. Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States.

PubMed

Bultinck, Patrick; Cardenas, Carlos; Fuentealba, Patricio; Johnson, Paul A; Ayers, Paul W

2013-11-12

A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ground states due to the ill-defined nature of the electron density. It also means that it is impossible, in practice, to define fixed atomic charges for molecular mechanics simulations of molecules with (quasi-)degenerate ground states. Atomic-polarizability-based models and electronegativity-equalization-type models for molecular polarization also fail to capture this effect. We demonstrate the ambiguity in the electrostatic potential using several molecules of different degree of degeneracy, quasi-degeneracy, and symmetry.

6. Degenerated ground-states in a spin chain with pair interactions: a characterization by symbolic dynamics

NASA Astrophysics Data System (ADS)

Corona, L. A.; Salgado-García, R.

2016-12-01

In this paper we study a class of one-dimensional spin chain having a highly degenerated set of ground-state configurations. The model consists of spin chain having infinite-range pair interactions with a given structure. We show that the set of ground-state configurations of such a model can be fully characterized by means of symbolic dynamics. Particularly we found that the set ground-state configurations define what in symbolic dynamics is called sofic shift space. Finally we prove that this system has a non-vanishing residual entropy (the topological entropy of the shift space), which can be exactly calculated.

7. A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

NASA Technical Reports Server (NTRS)

Danilowicz, R.

1973-01-01

Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

8. Ground-state oxygen holes and the metal-insulator transition in the negative charge-transfer rare-earth nickelates

NASA Astrophysics Data System (ADS)

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N.; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten

2016-10-01

The metal-insulator transition and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. Nonetheless, a complete understanding of these materials remains elusive. Here we combine X-ray absorption and resonant inelastic X-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking NdNiO3 thin film as representative example. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for abundant oxygen holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a conventional positive charge-transfer picture, but instead exhibit a negative charge-transfer energy in line with recent models interpreting the metal-insulator transition in terms of bond disproportionation.

9. Comparison of the structural and magnetic properties of ground-state SrTcO 3 and CaTcO 3 from first principles

NASA Astrophysics Data System (ADS)

Ma, Chun-Lan; Zhou, Tong

2012-01-01

The generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+ U) method is employed for the total energies and electronic structure calculations of SrTcO 3 and CaTcO 3. G-type antiferromagnetic (G-AFM) is found to be ground state for both compounds, in consistence with the previous experimental results. The mechanism of Neel temperature of SrTcO 3 being higher than that of CaTcO 3 is explored. The insulating band gaps of SrTcO 3 and CaTcO 3 are found to be 1.71 eV and 1.74 eV, respectively. The magnetic moment of Tc1 is found to be 2.237μB in SrTcO 3 unit cell and 2.266μB in CaTcO 3 unit cell. Structural parameters and electronic structure of the two compounds are examined to explore the origin of their different electrical and magnetic characters.

10. Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

SciTech Connect

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N.; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten

2016-10-11

The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.

11. Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

PubMed Central

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N.; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten

2016-01-01

The metal–insulator transition and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. Nonetheless, a complete understanding of these materials remains elusive. Here we combine X-ray absorption and resonant inelastic X-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking NdNiO3 thin film as representative example. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for abundant oxygen holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a conventional positive charge-transfer picture, but instead exhibit a negative charge-transfer energy in line with recent models interpreting the metal–insulator transition in terms of bond disproportionation. PMID:27725665

12. Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

DOE PAGES

Bisogni, Valentina; Catalano, Sara; Green, Robert J.; ...

2016-10-11

The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculations andmore » Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.« less

13. Ground-state oxygen holes and the metal-insulator transition in the negative charge-transfer rare-earth nickelates.

PubMed

Bisogni, Valentina; Catalano, Sara; Green, Robert J; Gibert, Marta; Scherwitzl, Raoul; Huang, Yaobo; Strocov, Vladimir N; Zubko, Pavlo; Balandeh, Shadi; Triscone, Jean-Marc; Sawatzky, George; Schmitt, Thorsten

2016-10-11

The metal-insulator transition and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. Nonetheless, a complete understanding of these materials remains elusive. Here we combine X-ray absorption and resonant inelastic X-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking NdNiO3 thin film as representative example. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for abundant oxygen holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that distinct spectral signatures arise from a Ni 3d(8) configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a conventional positive charge-transfer picture, but instead exhibit a negative charge-transfer energy in line with recent models interpreting the metal-insulator transition in terms of bond disproportionation.

14. On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: an application to water hexamer.

PubMed

Georgescu, Ionuţ; Jitomirskaya, Svetlana; Mandelshtam, Vladimir A

2013-11-28

Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.

15. Nudged-elastic band used to find reaction coordinates based on the free energy.

PubMed

Bohner, Matthias U; Zeman, Johannes; Smiatek, Jens; Arnold, Axel; Kästner, Johannes

2014-02-21

Transition paths characterize chemical reaction mechanisms. In this paper, we present a new method to find mean reaction paths based on the free energy. A nudged elastic band (NEB) is optimized using gradients and Hessians of the free energy, which are obtained from umbrella integration. The transition state can be refined by a Newton-Raphson search starting from the highest point of the NEB path. All optimizations are done using Cartesian coordinates. Independent molecular dynamics (MD) runs are performed at each image used to discretize the path. This makes the method intrinsically parallel. In contrast to other free energy methods, the algorithm does not become more expensive when including more degrees of freedom in the active space. The method is applied to the alanine-dipeptide as a test case and compared to pathways that have been derived from metadynamics and forward flux sampling.

16. Characterization of a 2D soft x-ray tomography camera with discrimination in energy bands

SciTech Connect

Romano, A.; Pacella, D.; Gabellieri, L.; Tilia, B.; Piergotti, V.; Mazon, D.; Malard, P.

2010-10-15

A gas detector with a 2D pixel readout is proposed for a future soft x-ray (SXR) tomography with discrimination in energy bands separately per pixel. The detector has three gas electron multiplier foils for the electron amplification and it offers the advantage, compared with the single stage, to be less sensitive to neutrons and gammas. The energy resolution and the detection efficiency of the detector have been accurately studied in the laboratory with continuous SXR spectra produced by an electronic tube and line emissions produced by fluorescence (K, Fe, and Mo) in the range of 3-17 keV. The front-end electronics, working in photon counting mode with a selectable threshold for pulse discrimination, is optimized for high rates. The distribution of the pulse amplitude has been indirectly derived by means of scans of the threshold. Scans in detector gain have also been performed to assess the capability of selecting different energy ranges.

17. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

SciTech Connect

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-01-09

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP. In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.

18. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

DOE PAGES

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-01-09

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less

19. Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides

NASA Astrophysics Data System (ADS)

Sharma, Vinit; Krogel, Jaron T.; Kent, P. R. C.; Reboredo, Fernando A.

One of the critical scientific challenges of contemporary research is to obtain an accurate theoretical description of the electronic properties of strongly correlated systems such as transition metal oxides and rare-earth compounds, since state-of-art ab-initio methods based on approximate density functionals are not always sufficiently accurate. Quantum Monte Carlo (QMC) methods, which use statistical sampling to evaluate many-body wave functions, have the potential to answer this challenge. Owing to the few fundamental approximations made and the direct treatment of electron correlation, QMC methods are among the most accurate electronic structure methods available to date. We assess the accuracy of the diffusion Monte Carlo method in the case of rocksalt manganese oxide (MnO). We study the electronic properties of this strongly-correlated oxide, which has been identified as a suitable candidate for many applications ranging from catalysts to electronic devices. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.'' Ab initio quantum Monte Carlo calculations of ground-state properties of manganese's oxides.

20. Equilibrium states and ground state of two-dimensional fluid foams

SciTech Connect

Graner, F.; Jiang, Y.; Janiaud, E.; Flament, C.

2001-01-01

We study the equilibrium energies of two-dimensional (2D) noncoarsening fluid foams, which consist of bubbles with fixed areas. The equilibrium states correspond to local minima of the total perimeter. We present a theoretical derivation of energy minima; experiments with ferrofluid foams, which can be either highly distorted, locally relaxed, or globally annealed; and Monte Carlo simulations using the extended large-Q Potts model. For a dry foam with small size variance we develop physical insight and an electrostatic analogy, which enables us to (i) find an approximate value of the global minimum perimeter, accounting for (small) area disorder, the topological distribution, and physical boundary conditions; (ii) conjecture the corresponding pattern and topology: small bubbles sort inward and large bubbles sort outward, topological charges of the same signs ''repel'' while charges of the opposite signs ''attract;'' (iii) define local and global markers to determine directly from an image how far a foam is from its ground state; (iv) conjecture that, in a local perimeter minimum at prescribed topology, the pressure distribution and thus the edge curvature are unique. Some results also apply to 3D foams.

1. Updated compilations of electron scattering from ground-state, noble gas atoms

NASA Astrophysics Data System (ADS)

Biagi, S. F.

2011-10-01

An updated analysis of the cross sections for electron scattering from ground state atoms for noble gases in the energy range from thermalto 10 MeV is outlined. The work was driven by the necessity tounderstand the Penning transfers and light emission in detectors of high energy particles and dark matter. The published experimental data for electron scattering up to 2010 have been used in the analysis. Recent, theoretically improved cross sections have been used in the important threshold region for both the singlet and triplet states. Experimental or theoretical oscillator strengths and BEF scaling have been used above the resonance region for the singlet states. The number of excitation levels considered (typically about 40) is chosen so that the sum of the oscillator strengths for the considered levels is within a few percent of the theoretical sum rule. The resulting total cross sections are within a few percent of the measured values, and the calculated Fano factors are consistent with available data. These data are now available on the LXCat website. This work is part of the RD51 collaboration at CERN.

2. Towards an Experimental Determination of the Transition Strength Between the Ground States of 20F and 20Ne

NASA Astrophysics Data System (ADS)

Kirsebom, Oliver S.; Cederkäll, Joakim; Jenkins, David G.; Joshi, Pankaj; Julin, Rauno; Kankainen, Anu; Kibédi, Tibor; Tengblad, Olof; Trzaska, Wladyslaw H.

Electron capture on 20Ne is thought to play a crucial role in the final evolution of electron-degenerate ONe stellar cores. Recent calculations suggest that the capture process is dominated by the second-forbidden transition between the ground states of 20Ne and 20F, making an experimental determination of this transition strength highly desirable. To accomplish this task we are refurbishing an intermediate-image magnetic spectrometer capable of focusing 7 MeV electrons, and designing a scintillator detector surrounded by an active cosmic-ray veto shield, which will serve as an energy-dispersive device at the focal plane.

3. Electron Impact Excitation of Xenon from the Ground State and the Metastable State to the 5p57p Levels

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Dong, Chen-Zhong; Xie, Lu-You; Jiang, Jun

2014-03-01

Electron impact excitation cross sections from the ground state and the lowest metastable state 5p56s J = 2 to the excited states of the 5p57p configuration of xenon are calculated systematically using the fully relativistic distorted wave method. Special attention is paid to the configuration interaction effects in the wave-function expansion of target states. The results are in good agreement with the recent experimental data by Jung et al. [Phys. Rev. A 80 (2009) 062708] over the measured energy range. These accurate theoretical results can be used in the modeling and diagnosis of plasmas containing xenon.

4. The Analysis of Hand Movement Distinction Based on Relative Frequency Band Energy Method

PubMed Central

Zhang, Yanyan; Teng, Chaolin; Sun, Zhongjiang; Wang, Jue

2014-01-01

For the purpose of successfully developing a prosthetic control system, many attempts have been made to improve the classification accuracy of surface electromyographic (SEMG) signals. Nevertheless, the effective feature extraction is still a paramount challenge for the classification of SEMG signals. The relative frequency band energy (RFBE) method based on wavelet packet decomposition was proposed for the prosthetic pattern recognition of multichannel SEMG signals. Firstly, the wavelet packet energy of SEMG signals in each subspace was calculated by using wavelet packet decomposition and the RFBE of each frequency band was obtained by the wavelet packet energy. Then, the principal component analysis (PCA) and the Davies-Bouldin (DB) index were used to perform the feature selection. Lastly, the support vector machine (SVM) was applied for the classification of SEMG signals. Our results demonstrated that the RFBE approach was suitable for identifying different types of forearm movements. By comparing with other classification methods, the proposed method achieved higher classification accuracy in terms of the classification of SEMG signals. PMID:25431766

5. No-go theorem for ground state cooling given initial system-thermal bath factorization.

PubMed

Wu, Lian-Ao; Segal, Dvira; Brumer, Paul

2013-01-01

Ground-state cooling and pure state preparation of a small object that is embedded in a thermal environment is an important challenge and a highly desirable quantum technology. This paper proves, with two different methods, that a fundamental constraint on the cooling dynamic implies that it is impossible to cool, via a unitary system-bath quantum evolution, a system that is embedded in a thermal environment down to its ground state, if the initial state is a factorized product of system and bath states. The latter is a crucial but artificial assumption included in numerous tools that treat system-bath dynamics, such as master equation approaches and Kraus operator based methods. Adopting these approaches to address ground state and even approximate ground state cooling dynamics should therefore be done with caution, considering the fundamental theorem exposed in this work.

6. Molecular spectroscopy for producing ultracold ground-state NaRb molecules

NASA Astrophysics Data System (ADS)

Wang, Dajun; Guo, Mingyang; Zhu, Bing; Lu, Bo; Ye, Xin; Wang, Fudong; Vexiau, Romain; Bouloufa-Maafa, Nadia; Quéméner, Goulven; Dulieu, Olivier

2016-05-01

Recently, we have successfully created an ultracold sample of absolute ground-state NaRb molecules by two-photon Raman transfer of weakly bound Feshbach molecules. Here we will present the detailed spectroscopic investigations on both the excited and the rovibrational ground states for finding the two-photon path. For the excited state, we focus on the A1Σ+ /b3 Π singlet and triplet admixture. We discovered an anomalously strong coupling between the Ω =0+ and 0- components which renders efficient population transfer possible. In the ground state, the pure nuclear hyperfine levels have been clearly resolved, which allows us to create molecules in the absolute ground state directly with Raman transfer. This work is jointly supported by Agence Nationale de la Recherche (#ANR-13- IS04-0004-01) and Hong Kong Research Grant Council (#A-CUHK403/13) through the COPOMOL project.

7. The Ground State of Monolayer Graphene in a Strong Magnetic Field

PubMed Central

Wu, Lian-Ao; Guidry, Mike

2016-01-01

Experiments indicate that the ground state of graphene in a strong magnetic field exhibits spontaneous breaking of SU(4) symmetry. However, the nature of the corresponding emergent state is unclear because existing theoretical methods approximate the broken-symmetry solutions, yielding nearly-degenerate candidate ground states having different emergent orders. Resolving this ambiguity in the nature of the strong-field ground state is highly desirable, given the importance of graphene for both fundamental physics and technical applications. We have discovered a new SO(8) symmetry that recovers standard graphene SU(4) quantum Hall physics, but predicts two new broken-SU(4) phases and new properties for potential ground states. Our solutions are analytical; thus we capture the essential physics of spontaneously-broken SU(4) states in a powerful yet solvable model useful both in correlating existing data and in suggesting new experiments. PMID:26927477

8. Coupled cluster calculation for ground state properties of closed-shell nuclei and single hole states.

NASA Astrophysics Data System (ADS)

Mihaila, Bogdan; Heisenberg, Jochen

2000-04-01

We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.

9. Study on the ground states of a square-lattice polymer by using exhaustive enumeration

NASA Astrophysics Data System (ADS)

Lee, Jae Hwan; Lee, Julian; Kim, Seung-Yeon

2016-11-01

We exhaustively enumerate the ground-state conformations of polymers with attractive nearest-neighbor interactions on a square lattice. We find that when the ground-state number is considered as a function of the chain length, local minima appear at magic lengths. However, the ground-state entropy per monomer does not vanish in the thermodynamic limit when an extrapolation is performed with the magic-length data, implying that the number of ground-state conformations grows exponentially. We also study the entropy difference between the ground and the first-excited states. The entropy difference per monomer diverges in the thermodynamic limit, indicating that the zero-tail of the specific heat is modified in the thermodynamic limit.

10. Analytic models for the density of a ground-state spinor condensate

NASA Astrophysics Data System (ADS)

Gautam, Sandeep; Adhikari, S. K.

2015-08-01

We demonstrate that the ground state of a trapped spin-1 and spin-2 spinor ferromagnetic Bose-Einstein condensate (BEC) can be well approximated by a single decoupled Gross-Pitaevskii (GP) equation. Useful analytic models for the ground-state densities of ferromagnetic BECs are obtained from the Thomas-Fermi approximation (TFA) to this decoupled equation. Similarly, for the ground states of spin-1 antiferromagnetic and spin-2 antiferromagnetic and cyclic BECs, some of the spin-component densities are zero, which reduces the coupled GP equation to a simple reduced form. Analytic models for ground-state densities are also obtained for antiferromagnetic and cyclic BECs from the TFA to the respective reduced GP equations. The analytic densities are illustrated and compared with the full numerical solution of the GP equation with realistic experimental parameters.

11. Relativistically parametrized extended Hueckel calculations. 11. Energy bands for elemental tellurium and polonium

SciTech Connect

Lohr, L.L.

1987-06-17

An extension of the REX relativistically parametrized extended Hueckel LCAO molecular orbital method to periodic solids is outlined. The method provides a simple and systematic approach to the description of the spin-orbit splitting of energy bands. The method is illustrated with results for the main-group elements tellurium and polonium, with trigonal-helical and simple-cubic structures, respectively. The helical structure of tellurium is described as a distortion of a simple-cubic structure, with the distortion being quenched in the case of polonium by its very large spin-orbit coupling. 36 references, 10 figures, 1 table.

12. Theoretical Modeling of Low Energy Electronic Absorption Bands in Reduced Cobaloximes

PubMed Central

Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

2015-01-01

The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task. PMID:25113847

13. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.

PubMed

Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L; Gray, Harry B; Fujita, Etsuko; Muckerman, James T; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M; Field, Martin J

2014-10-06

The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we analyze the low-energy electronic absorption bands of two cobaloxime systems experimentally and use a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

14. Alternative structure of TiO2 with higher energy valence band edge

NASA Astrophysics Data System (ADS)

Coh, Sinisa; Yu, Peter Y.; Aoki, Yuta; Saito, Susumu; Louie, Steven G.; Cohen, Marvin L.

2017-02-01

We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p -like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.

15. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

SciTech Connect

Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

2014-08-11

Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

16. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

DOE PAGES

Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; ...

2014-08-11

Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

17. The impact of bonded interactions on the ground-state geometries of a small flexible polymer

NASA Astrophysics Data System (ADS)

Koci, Tomas; Qi, Kai; Bachmann, Michael

2016-10-01

Bonded interactions in coarse-grained models of elastic polymers are commonly represented by the finitely extensible nonlinear elastic (FENE) potential. In this study, we perform parallel multicanonical Monte Carlo simulations to examine the impact of an additional Lennard-Jones term in the bonded potential on the geometry of ground-state structures of a short polymer. Employing microcanonical inflection point analysis and conformational analysis, we construct a hyper-phase diagram and identify ground-state structures with two distinct geometries.

18. Expectation values of single-particle operators in the random phase approximation ground state

NASA Astrophysics Data System (ADS)

Kosov, D. S.

2017-02-01

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

19. Expectation values of single-particle operators in the random phase approximation ground state.

PubMed

Kosov, D S

2017-02-07

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived a practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.

20. Relative spins and excitation energies of superdeformed bands in {sup 190}Hg: Further evidence for octupole vibration

SciTech Connect

Crowell, B.; Carpenter, M.; Janssens, R.; Blumenthal, D.; Timar, J.; Wilson, A.; Sharpey-Schafer, J. |; Nakatsukasa, T.; Ahmad, I.; Astier, A.; Azaiez, F.; du Croux, L.; Gall, B.; Hannachi, F.; Khoo, T.; Korichi, A.; Lauritsen, T.; Lopez-Martens, A.

1995-04-01

An experiment using the Eurogam phase II {gamma}-ray spectrometer confirms the existence of an excited superdeformed (SD) band in {sup 190}Hg and its very unusual decay into the lowest SD band over 3--4 transitions. The energies of the transitions linking the two SD bands have been firmly established, and their angular distributions are consistent with a dipole character. Comparisons with calculations using random-phase approximation indicate that the excited SD band can be interpreted as an octupole-vibrational structure.

1. Ground-State Phases of Anisotropic Mixed Diamond Chains with Spins 1 and 1/2

NASA Astrophysics Data System (ADS)

Hida, Kazuo

2014-11-01

The ground-state phases of anisotropic mixed diamond chains with spins 1 and 1/2 are investigated. Both single-site and exchange anisotropies are considered. We find the phases consisting of an array of uncorrelated spin-1 clusters separated by singlet dimers. Except in the simplest case where the cluster consists of a single S = 1 spin, this type of ground state breaks the translational symmetry spontaneously. Although the mechanism leading to this type of ground state is the same as that in the isotropic case, it is nonmagnetic or paramagnetic depending on the competition between two types of anisotropy. We also find the Néel, period-doubled Néel, Haldane, and large-D phases, where the ground state is a single spin cluster of infinite size equivalent to the spin-1 Heisenberg chain with alternating anisotropies. The ground-state phase diagrams are determined for typical sets of parameters by numerical analysis. In various limiting cases, the ground-state phase diagrams are determined analytically. The low-temperature behaviors of magnetic susceptibility and entropy are investigated to distinguish each phase by observable quantities. The relationship of the present model with the anisotropic rung-alternating ladder with spin-1/2 is also discussed.

2. Ground states of the Ising model on an anisotropic triangular lattice: stripes and zigzags.

PubMed

Dublenych, Yu I

2013-10-09

A complete solution of the ground-state problem for the Ising model on an anisotropic triangular lattice with the nearest-neighbor interactions in a magnetic field is presented. It is shown that this problem can be reduced to the ground-state problem for an infinite chain with the interactions up to the second neighbors. In addition to the known ground-state structures (which correspond to full-dimensional regions in the parameter space of the model), new structures are found (at the boundaries of these regions), in particular, zigzagging stripes similar to those observed experimentally in colloidal monolayers. Though the number of parameters is relatively large (four), all the ground-state structures of the model are constructed and analyzed and therefore the paper can be considered as an example of a complete solution of a ground-state problem for classical spin or lattice-gas models. The paper can also help to verify the correctness of some results obtained previously by other authors and concerning the ground states of the model under consideration.

3. Energy band structure tailoring of vertically aligned InAs/GaAsSb quantum dot structure for intermediate-band solar cell application by thermal annealing process.

PubMed

Liu, Wei-Sheng; Chu, Ting-Fu; Huang, Tien-Hao

2014-12-15

This study presents an band-alignment tailoring of a vertically aligned InAs/GaAs(Sb) quantum dot (QD) structure and the extension of the carrier lifetime therein by rapid thermal annealing (RTA). Arrhenius analysis indicates a larger activation energy and thermal stability that results from the suppression of In-Ga intermixing and preservation of the QD heterostructure in an annealed vertically aligned InAs/GaAsSb QD structure. Power-dependent and time-resolved photoluminescence were utilized to demonstrate the extended carrier lifetime from 4.7 to 9.4 ns and elucidate the mechanisms of the antimony aggregation resulting in a band-alignment tailoring from straddling to staggered gap after the RTA process. The significant extension in the carrier lifetime of the columnar InAs/GaAsSb dot structure make the great potential in improving QD intermediate-band solar cell application.

4. Ground-state properties of 5H from the 6He(d ,3He)5H reaction

NASA Astrophysics Data System (ADS)

Wuosmaa, A. H.; Bedoor, S.; Brown, K. W.; Buhro, W. W.; Chajecki, Z.; Charity, R. J.; Lynch, W. G.; Manfredi, J.; Marley, S. T.; McNeel, D. G.; Newton, A. S.; Shetty, D. V.; Showalter, R. H.; Sobotka, L. G.; Tsang, M. B.; Winkelbauer, J. R.; Wiringa, R. B.

2017-01-01

We have studied the ground state of the unbound, very neutron-rich isotope of hydrogen 5H, using the 6He(d ,3He )5H reaction in inverse kinematics at a bombarding energy of E (6He)=55 A MeV. The present results suggest a ground-state resonance energy ER=2.4 ±0.3 MeV above the 3H +2 n threshold, with an intrinsic width of Γ =5.3 ±0.4 MeV in the 5H system. Both the resonance energy and width are higher than those reported in some, but not all previous studies of 5H. The previously unreported 6He(d ,t )g.s.5He reaction is observed in the same measurement, providing a check on the understanding of the response of the apparatus. The data are compared to expectations from direct two-neutron and dineutron decay. The possibility of excited states of 5H populated in this reaction is discussed using different calculations of the 6He→5H +p spectroscopic overlaps from shell-model and ab initio nuclear-structure calculations.

5. Rovibrational constants of the ground state and v8 = 1 state of 13C2HD3 by high-resolution FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Ng, L. L.; Tan, T. L.

2016-06-01

The Fourier transform infrared (FTIR) spectrum of the c-type ν8 band of 13C2HD3 was recorded for the first time at a unapodized resolution of 0.0063 cm-1 in the wavenumber region of 830-1000 cm-1. Through the fitting of a total of 1057 assigned infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation, rovibrational constants for the upper state (v8 = 1) up to five quartic centrifugal distortion terms were derived for the first time with a root-mean-square (rms) deviation of 0.00073 cm-1. The band center of ν8 of 13C2HD3 was found to be 913.011021(55) cm-1. Ground state rovibrational constants up to five quartic terms of 13C2HD3 were also determined from a fit of 453 ground state combination-differences from the present infrared measurements with an rms deviation of 0.00072 cm-1 for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0012 cm-1. From the ground state rotational constants, the inertial defect of 13C2HD3 was calculated to be 0.06973(16) uÅ2, showing the high planarity of the molecule.

6. Theoretical study of the fragmentation pathways of norbornane in its doubly ionized ground state.

PubMed

Knippenberg, Stefan; Hajgató, Balazs; François, Jean-Pierre; Deleuze, Michael S

2007-10-25

The potential energy surface of norbornane in its dicationic singlet ground state has been investigated in detail using density functional theory along with the nonlocal hybrid and gradient-corrected Becke three-parameter Lee-Yang-Parr functional (B3LYP) and the cc-pVDZ basis set. For the sake of more quantitative insight into the chemical reactions induced by double ionization of norbornane, this study was supplemented by a calculation of basic thermodynamic state functions coupled to a focal point analysis of energy differences obtained using correlation treatments and basis sets of improving quality, enabling an extrapolation of these energy differences at the CCSD(T) level in the limit of an asymptotically complete (cc-pV infinity Z) basis set. Our results demonstrate the likelihood of an ultrafast intramolecular rearrangement of the saturated hydrocarbon cage after a sudden removal of two electrons into a kinetically metastable five-membered cyclic C5H8+-CH+-CH3 intermediate, prior to a Coulomb explosion into C5H7+=CH2 and CH3+ fragments, which might explain a tremendous rise of electron-impact (e, 2e) ionization cross sections at electron binding energies around the double-ionization threshold. The first step is straightforward and strongly exothermic (DeltaH298 = -114.0 kcal mol-1). The second step is also exothermic (DeltaH298 = -10.2 kcal mol-1) but requires an activation enthalpy (DeltaH298) of 39.7 kcal/mol. The various factors governing the structure of this intermediate, such as electrostatic interactions, inductive effects, cyclic strains, and methylenic hyperconjugation interactions, are discussed in detail.

7. High-energy, in-band pumped erbium doped fiber amplifiers.

PubMed

Lim, Ee-Leong; Shaif-ul Alam; Richardson, David J

2012-08-13

We have demonstrated and compared high-energy, in-band pumped erbium doped fiber amplifiers operating at 1562.5 nm under both a core pumping scheme (CRS) and a cladding pumping scheme (CLS). The CRS/CLS sources generated smooth, single-peak pulses with maximum pulse energies of ~1.53/1.50 mJ, and corresponding pulse widths of ~176/182 ns respectively, with an M2 of ~1.6 in both cases. However, the conversion efficiency for the CLS was >1.5 times higher than the equivalent CRS variant operating at the same pulse energy due to the lower pump intensity in the CLS that mitigates the detrimental effects of ion concentration quenching. With a longer fiber length in a CLS implementation a pulse energy of ~2.6 mJ is demonstrated with a corresponding M2 of ~4.2. Using numerical simulations we explain that the saturation of pulse energy observed in our experiments is due to saturation of the pump absorption.

8. Interactions Between Ground-State Nitrogen Atoms and Molecules

NASA Technical Reports Server (NTRS)

Vanderslice, Joseph T.; Mason, Edward A.; Lippincott, Ellis R.

1959-01-01

Potential-energy curves for nitrogen atom (N-N) interactions corresponding to the X (1)Sigma(sup +, sub g), A (3)Sigma(sup +, sub u), (5)Sigma(sup +, sub g), (7)Sigma(sup +, sub u), B (3) Pi(sub g), C (3)(Pi(su u)and a (1)Pi(sub g) states of the nitrogen molecule N2 as well as curves for the atom-molecules (N-N2) and molecule-molecule (N2-N2) interactions have been calculated. All calculations have been based as nearly as possible on experimental data, including spectroscopically determined vibrational energy levels, scattering cross sections of atomic beams in gases, and measured vibrational relaxation times. In cases where experimental data were not available, approximate quantum-mechanical calculations have been made. Results obtained by these various methods are remarkably consistent with one another and are believed to have good accuracy.

9. Ground-state and excited-state structures of tungsten-benzylidyne complexes.

PubMed

Lovaasen, Benjamin M; Lockard, Jenny V; Cohen, Brian W; Yang, Shujiang; Zhang, Xiaoyi; Simpson, Cheslan K; Chen, Lin X; Hopkins, Michael D

2012-05-21

The molecular structure of the tungsten-benzylidyne complex trans-W(≡CPh)(dppe)(2)Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d(xy))(2) ground state and luminescent triplet (d(xy))(1)(π*(WCPh))(1) excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W→P π-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d(xy))(1)-configured 1(+), and (d(xy))(2) [W(CPh)(dppe)(2)(NCMe)](+) (2(+)). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 Å in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M(≡E)L(n) (E = O, N) compounds with analogous (d(xy))(1)(π*(ME))(1) excited states is due to the π conjugation within the WCPh unit, which lessens the local W-C π-antibonding character of the π*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1(+), and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

10. Ground-state and excited-state structures of tungsten-benzylidyne complexes

SciTech Connect

Lovaasen, B. M.; Lockard, J. V.; Cohen, B. W.; Yang, S.; Zhang, X.; Simpson, C. K.; Chen, L. X.; Hopkins, M. D.

2012-01-01

The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} ground state and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

11. XUV frequency-comb metrology on the ground state of helium

SciTech Connect

Kandula, Dominik Z.; Gohle, Christoph; Pinkert, Tjeerd J.; Ubachs, Wim; Eikema, Kjeld S. E.

2011-12-15

The operation of a frequency comb at extreme ultraviolet (xuv) wavelengths based on pairwise amplification and nonlinear upconversion to the 15th harmonic of pulses from a frequency-comb laser in the near-infrared range is reported. It is experimentally demonstrated that the resulting spectrum at 51 nm is fully phase coherent and can be applied to precision metrology. The pulses are used in a scheme of direct-frequency-comb excitation of helium atoms from the ground state to the 1s4p and 1s5p {sup 1} P{sub 1} states. Laser ionization by auxiliary 1064 nm pulses is used to detect the excited-state population, resulting in a cosine-like signal as a function of the repetition rate of the frequency comb with a modulation contrast of up to 55%. Analysis of the visibility of this comb structure, thereby using the helium atom as a precision phase ruler, yields an estimated timing jitter between the two upconverted-comb laser pulses of 50 attoseconds, which is equivalent to a phase jitter of 0.38 (6) cycles in the xuv at 51 nm. This sets a quantitative figure of merit for the operation of the xuv comb and indicates that extension to even shorter wavelengths should be feasible. The helium metrology investigation results in transition frequencies of 5 740 806 993 (10) and 5 814 248 672 (6) MHz for excitation of the 1s4p and 1s5p {sup 1} P{sub 1} states, respectively. This constitutes an important frequency measurement in the xuv, attaining high accuracy in this windowless part of the electromagnetic spectrum. From the measured transition frequencies an eight-fold-improved {sup 4}He ionization energy of 5 945 204 212 (6) MHz is derived. Also, a new value for the {sup 4}He ground-state Lamb shift is found of 41 247 (6) MHz. This experimental value is in agreement with recent theoretical calculations up to order m{alpha}{sup 6} and m{sup 2}/M{alpha}{sup 5}, but with a six-times-higher precision, therewith providing a stringent test of quantum electrodynamics in bound two

12. Trends in Ground-State Entropies for Transition Metal Based Hydrogen Atom Transfer Reactions

SciTech Connect

Mader, Elizabeth A.; Manner, Virginia W.; Markle, Todd F.; Wu, Adam; Franz, James A.; Mayer, James M.

2009-03-10

SºHAT are both affected by ΔSºvib and vary significantly with the metal center involved. The close connection between ΔSºHAT and ΔSºET provides an important link between these two fields and provides a starting point from which to predict which HAT systems will have important ground-state entropy effects. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

13. Quenched crystal-field disorder and magnetic liquid ground states in Tb2Sn2-xTixO7 [Crystal field disorder in the quantum spin ice ground state of Tb2Sn2-xTixO7

DOE PAGES

Gaulin, B. D.; Kermarrec, E.; Dahlberg, M. L.; ...

2015-06-01

Solid-solutions of the "soft" quantum spin ice pyrochlore magnets Tb2B2O7 with B=Ti and Sn display a novel magnetic ground state in the presence of strong B-site disorder, characterized by a low susceptibility and strong spin fluctuations to temperatures below 0.1 K. These materials have been studied using ac-susceptibility and muSR techniques to very low temperatures, and time-of-flight inelastic neutron scattering techniques to 1.5 K. Remarkably, neutron spectroscopy of the Tb3+ crystal field levels appropriate to at high B-site mixing (0.5 < x < 1.5 in Tb2Sn2-xTixO7) reveal that the doublet ground and first excited states present as continua in energy,more » while transitions to singlet excited states at higher energies simply interpolate between those of the end members of the solid solution. The resulting ground state suggests an extreme version of a random-anisotropy magnet, with many local moments and anisotropies, depending on the precise local configuration of the six B sites neighboring each magnetic Tb3+ ion.« less

14. Electronic excitation of ground state atoms by collision with heavy gas particles

NASA Technical Reports Server (NTRS)

Hansen, C. Frederick

1993-01-01

Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the

15. Ground State Valency and Spin Configuration of the Ni Ions in Nickelates

SciTech Connect

Petit, Leon; Egami, Takeshi; Stocks, George Malcolm; Temmerman, Walter M; Szotek, Zdzislawa

2006-01-01

The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and nonstoichiometric nickelates. From total energy considerations it emerges that, in their ground state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low-spin state (t2g6eg1) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the Jahn-Teller (JT)-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable differences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.

16. Ground-state properties of few dipolar bosons in a quasi-one-dimensional harmonic trap

SciTech Connect

Deuretzbacher, F.; Cremon, J. C.; Reimann, S. M.

2010-06-15

We study the ground state of few bosons with repulsive dipole-dipole interaction in a quasi-one-dimensional harmonic trap by means of the exact diagonalization method. Up to three interaction regimes are found, depending on the strength of the dipolar interaction and the ratio of transverse to axial oscillator lengths: a regime where the dipolar Bose gas resembles a system of weakly {delta}-interacting bosons, a second regime where the bosons are fermionized, and a third regime where the bosons form a Wigner crystal. In the first two regimes, the dipole-dipole potential can be replaced by a {delta} potential. In the crystalline state, the overlap between the localized wave packets is strongly reduced and all the properties of the boson system equal those of its fermionic counterpart. The transition from the Tonks-Girardeau gas to the solidlike state is accompanied by a rapid increase of the interaction energy and a considerable change of the momentum distribution, which we trace back to the different short-range correlations in the two interaction regimes.

17. Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

NASA Astrophysics Data System (ADS)

Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco

2014-01-01

We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler-Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the "pair amplitude" g(r), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow-Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree-Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation-dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density-density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings.

18. Random-field Ising model on isometric lattices: Ground states and non-Porod scattering.

PubMed

Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay

2016-01-01

We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δ_{c} at zero temperature with high accuracy. For the SC lattice, our estimate (Δ_{c}=2.278±0.002) is consistent with earlier reports. For the BCC and FCC lattices, Δ_{c}=3.316±0.002 and 5.160±0.002, respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α=0.5±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy E_{i}(L) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.

19. Optomechanical many-body cooling to the ground state using frustration

NASA Astrophysics Data System (ADS)

Fogarty, Thomás; Landa, Haggai; Cormick, Cecilia; Morigi, Giovanna

2016-08-01

We show that the vibrations of an ion Coulomb crystal can be cooled to the zero-point motion through the optomechanical coupling with a high-finesse cavity. Cooling results from the interplay between coherent scattering of cavity photons by the ions, which dynamically modifies the vibrational spectrum, and cavity losses, that dissipate motional energy. The cooling mechanism we propose requires that the length scales of the crystal and the cavity are mismatched so that the system is intrinsically frustrated, leading to the formation of defects (kinks). When the pump is strong enough, the anti-Stokes sidebands of all vibrational modes can be simultaneously driven. These dynamics can be used to prepare ground-state chains of dozens of ions within tens of milliseconds in state-of-the-art experimental setups. In addition, we identify parameter regimes of the optomechanical interactions where individual localized modes can be selectively manipulated, and monitored through the light at the cavity output. These dynamics exemplify robust quantum reservoir engineering of strongly correlated mesoscopic systems and could find applications in optical cooling of solids.

20. Ground State Valency and Spin Configuration of the Ni Ions in Nickelates

NASA Astrophysics Data System (ADS)

Petit, L.; Stocks, G. M.; Egami, T.; Szotek, Z.; Temmerman, W. M.

2006-10-01

The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and nonstoichiometric nickelates. From total energy considerations it emerges that, in their ground state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low-spin state (t2g6eg1) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the Jahn-Teller (JT)-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable differences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.
{"extraction_info": {"found_math": true, "script_math_tex": 0, "script_math_asciimath": 0, "math_annotations": 0, "math_alttext": 0, "mathml": 0, "mathjax_tag": 0, "mathjax_inline_tex": 1, "mathjax_display_tex": 1, "mathjax_asciimath": 1, "img_math": 0, "codecogs_latex": 0, "wp_latex": 0, "mimetex.cgi": 0, "/images/math/codecogs": 0, "mathtex.cgi": 0, "katex": 0, "math-container": 0, "wp-katex-eq": 0, "align": 0, "equation": 0, "x-ck12": 0, "texerror": 0, "math_score": 0.8576915264129639, "perplexity": 2972.0678375574985}, "config": {"markdown_headings": true, "markdown_code": true, "boilerplate_config": {"ratio_threshold": 0.3, "absolute_threshold": 10, "end_threshold": 15, "enable": true}, "remove_buttons": true, "remove_image_figures": true, "remove_link_clusters": true, "table_config": {"min_rows": 2, "min_cols": 3, "format": "plain"}, "remove_chinese": true, "remove_edit_buttons": true, "extract_latex": true}, "warc_path": "s3://commoncrawl/crawl-data/CC-MAIN-2017-39/segments/1505818690376.61/warc/CC-MAIN-20170925074036-20170925094036-00318.warc.gz"}