#### Sample records for basis set convergence

1. On the basis set convergence of electron-electron entanglement measures: helium-like systems

Directory of Open Access Journals (Sweden)

Thomas S. Hofer

2013-11-01

Full Text Available A systematic investigation of three different electron--electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, lithium(I and beryllium(II using a large number of different basis sets. The convergence behaviour of the resulting energies and entropies was revealed that the latter do in general not show monotonic convergence upon increase of the one--electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as lithium(I and beryllium(II.In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results if inadequate basis sets are used.

2. On the basis set convergence of electron-electron entanglement measures: helium-like systems.

Science.gov (United States)

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

3. Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence.

Science.gov (United States)

Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik

2016-02-01

We have calculated the electronic optical rotation of seven molecules using coupled cluster singles-doubles (CCSD) and the second-order approximation (CC2) employing the aug-cc-pVXZ (X = D, T, or Q) basis sets. We have also compared to time-dependent density functional theory (TDDFT) by utilizing two functionals B3LYP and CAM-B3LYP and the same basis sets. Using relative and absolute error schemes, our calculations demonstrate that the CAM-B3LYP functional predicts optical rotation with the minimum deviations compared to CCSD at λ = 355 and 589.3 nm. Furthermore, our results illustrate that the aug-cc-pVDZ basis set provides the optical rotation in good agreement with the larger basis sets for molecules not possessing small-angle optical rotation at λ = 589.3 nm. We have also performed several two-point inverse power extrapolations for the basis set convergence, i.e., OR(∞) + AX(-n), using the CC2 model at λ = 355 and 589.3 nm. Our results reveal that a two-point inverse power extrapolation with the aug-cc-pVTZ and aug-cc-pVQZ basis sets at n = 5 provides optical rotation deviations similar to those of aug-cc-pV5Z with respect to the basis limit.

4. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.

Science.gov (United States)

Spackman, Peter R; Jayatilaka, Dylan; Karton, Amir

2016-09-14

We examine the basis set convergence of the CCSD(T) method for obtaining the structures of the 108 neutral first- and second-row species in the W4-11 database (with up to five non-hydrogen atoms). This set includes a total of 181 unique bonds: 75 H-X, 49 X-Y, 43 X=Y, and 14 X≡Y bonds (where X and Y are first- and second-row atoms). As reference values, geometries optimized at the CCSD(T)/aug'-cc-pV(6+d)Z level of theory are used. We consider the basis set convergence of the CCSD(T) method with the correlation consistent basis sets cc-pV(n+d)Z and aug'-cc-pV(n+d)Z (n = D, T, Q, 5) and the Weigend-Ahlrichs def2-n ZVPP basis sets (n = T, Q). For each increase in the highest angular momentum present in the basis set, the root-mean-square deviation (RMSD) over the bond distances is decreased by a factor of ∼4. For example, the following RMSDs are obtained for the cc-pV(n+d)Z basis sets 0.0196 (D), 0.0050 (T), 0.0015 (Q), and 0.0004 (5) Å. Similar results are obtained for the aug'-cc-pV(n+d)Z and def2-n ZVPP basis sets. The double-zeta and triple-zeta quality basis sets systematically and significantly overestimate the bond distances. A simple and cost-effective way to improve the performance of these basis sets is to scale the bond distances by an empirical scaling factor of 0.9865 (cc-pV(D+d)Z) and 0.9969 (cc-pV(T+d)Z). This results in RMSDs of 0.0080 (scaled cc-pV(D+d)Z) and 0.0029 (scaled cc-pV(T+d)Z) Å. The basis set convergence of larger basis sets can be accelerated via standard basis-set extrapolations. In addition, the basis set convergence of explicitly correlated CCSD(T)-F12 calculations is investigated in conjunction with the cc-pVnZ-F12 basis sets (n = D, T). Typically, one "gains" two angular momenta in the explicitly correlated calculations. That is, the CCSD(T)-F12/cc-pVnZ-F12 level of theory shows similar performance to the CCSD(T)/cc-pV(n+2)Z level of theory. In particular, the following RMSDs are obtained for the cc-pVnZ-F12 basis sets 0.0019 (D

5. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

Science.gov (United States)

Spackman, Peter R.; Jayatilaka, Dylan; Karton, Amir

2016-09-01

We examine the basis set convergence of the CCSD(T) method for obtaining the structures of the 108 neutral first- and second-row species in the W4-11 database (with up to five non-hydrogen atoms). This set includes a total of 181 unique bonds: 75 H—X, 49 X—Y, 43 X=Y, and 14 X≡Y bonds (where X and Y are first- and second-row atoms). As reference values, geometries optimized at the CCSD(T)/aug'-cc-pV(6+d)Z level of theory are used. We consider the basis set convergence of the CCSD(T) method with the correlation consistent basis sets cc-pV(n+d)Z and aug'-cc-pV(n+d)Z (n = D, T, Q, 5) and the Weigend-Ahlrichs def2-n ZVPP basis sets (n = T, Q). For each increase in the highest angular momentum present in the basis set, the root-mean-square deviation (RMSD) over the bond distances is decreased by a factor of ˜4. For example, the following RMSDs are obtained for the cc-pV(n+d)Z basis sets 0.0196 (D), 0.0050 (T), 0.0015 (Q), and 0.0004 (5) Å. Similar results are obtained for the aug'-cc-pV(n+d)Z and def2-n ZVPP basis sets. The double-zeta and triple-zeta quality basis sets systematically and significantly overestimate the bond distances. A simple and cost-effective way to improve the performance of these basis sets is to scale the bond distances by an empirical scaling factor of 0.9865 (cc-pV(D+d)Z) and 0.9969 (cc-pV(T+d)Z). This results in RMSDs of 0.0080 (scaled cc-pV(D+d)Z) and 0.0029 (scaled cc-pV(T+d)Z) Å. The basis set convergence of larger basis sets can be accelerated via standard basis-set extrapolations. In addition, the basis set convergence of explicitly correlated CCSD(T)-F12 calculations is investigated in conjunction with the cc-pVnZ-F12 basis sets (n = D, T). Typically, one "gains" two angular momenta in the explicitly correlated calculations. That is, the CCSD(T)-F12/cc-pVnZ-F12 level of theory shows similar performance to the CCSD(T)/cc-pV(n+2)Z level of theory. In particular, the following RMSDs are obtained for the cc-pVnZ-F12 basis sets 0

6. Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights.

Science.gov (United States)

Papajak, Ewa; Truhlar, Donald G

2011-01-11

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented "aug-cc-pV(n+d)Z" basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the "aug" basis sets yields the "jul", "jun", "may", "apr", etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.

7. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

Energy Technology Data Exchange (ETDEWEB)

Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

2013-07-15

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

8. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

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Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

9. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.

Science.gov (United States)

Witte, Jonathon; Neaton, Jeffrey B; Head-Gordon, Martin

2016-05-21

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions-noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms-with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

10. Convergence of Fuzzy Set Sequences

Institute of Scientific and Technical Information of China (English)

FENG Yu-hu

2002-01-01

There are more than one mode of convergence with respect to the fuzzy set sequences. In this paper,common six modes of convergence and their relationships are discussed. These six modes are convergence in uniform metric D, convergence in separable metric Dp or D*p, 1 ≤ p ＜∞, convergence in level set, strong convergence in level set and weak convergence. Suitable counterexamples are given. The necessary and sufficient conditions of convergence in uniform metric D are described. Some comme nts on the convergence of LRfuzzy number sequences are represented.

11. On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

DEFF Research Database (Denmark)

Faber, Rasmus; Buczek, Aneta; Kupka, Teobald;

2016-01-01

convergence of the vibrational corrections is not monotonic and that very large basis sets are needed before a reasonable extrapolation to the basis set limit can be performed. Furthermore, our results suggest that coupled cluster methods and a decent basis set are required before the error of the electronic......The method and basis set dependence of zero-point vibrational corrections (ZPVC) to NMR shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree-Fock (HF), second-order Møller-Plesset perturbation theory (MP2......), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2...

DEFF Research Database (Denmark)

Avery, John Scales; Rettrup, Sten; Avery, James Emil

In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding...... eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed...

13. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

Energy Technology Data Exchange (ETDEWEB)

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

2015-05-15

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.

14. Conductance calculations with a wavelet basis set

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

2003-01-01

. The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

15. Basis convergence of range-separated density-functional theory.

Science.gov (United States)

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

16. Transferable basis sets of numerical atomic orbitals

NARCIS (Netherlands)

M.J. Louwerse; G. Rothenberg

2012-01-01

We show that numerical atomic orbital basis sets that are variationally optimized for specific compounds are biased and not fully transferable to other compounds. The situation improves when the basis sets are optimized for several compounds and a compromise is made. We demonstrate this for basis se

17. Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

Energy Technology Data Exchange (ETDEWEB)

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J. [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Lehtola, Susi, E-mail: susi.lehtola@alumni.helsinki.fi [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Nieminen, Risto M. [COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto (Finland); Dean’s Office, Aalto University School of Science, P.O. Box 11000, FI-00076 Aalto (Finland)

2015-03-07

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate that the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.

18. Basis set independent calculation of molecular polarizabilities

Science.gov (United States)

Talman, James D.

2012-08-01

It is shown that e-F, where F is the Hartree-Fock (HF) operator, can be inverted, for molecular systems, in numerical Cartesian coordinates. The method was originally applied to finding corrections to approximate Hartree-Fock orbitals [J. D. Talman, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052518 82, 052518 (2010)]. The approach is applied to determine basis set independent dipole polarizabilities for the water molecule using the Sternheimer method within the uncoupled HF and coupled perturbed HF approximations.

19. Mechanical basis of morphogenesis and convergent evolution of spiny seashells

KAUST Repository

Chirat, R.

2013-03-25

Convergent evolution is a phenomenon whereby similar traits evolved independently in not closely related species, and is often interpreted in functional terms. Spines in mollusk seashells are classically interpreted as having repeatedly evolved as a defense in response to shell-crushing predators. Here we consider the morphogenetic process that shapes these structures and underlies their repeated emergence. We develop a mathematical model for spine morphogenesis based on the mechanical interaction between the secreting mantle edge and the calcified shell edge to which the mantle adheres during shell growth. It is demonstrated that a large diversity of spine structures can be accounted for through small variations in control parameters of this natural mechanical process. This physical mechanism suggests that convergent evolution of spines can be understood through a generic morphogenetic process, and provides unique perspectives in understanding the phenotypic evolution of this second largest phylum in the animal kingdom.

20. The Role of the Basis Set: Assessing Density Functional Theory

CERN Document Server

Boese, A D; Handy, N C; Martin, Jan M. L.; Handy, Nicholas C.

2003-01-01

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

1. Entrepreneurial Creativity as a Convergent Basis for Teaching Business Communication

Science.gov (United States)

Grenci, Richard T.

2012-01-01

Of the "21st Century" business skills of communication, collaboration, creativity, and critical thinking, creativity arguably receives among the least explicit attention in traditional business core curricula. With that in mind, the context of entrepreneurial creativity is put forth as a basis for teaching business communication. By…

2. Convergence

Science.gov (United States)

Darcie, Thomas E.; Doverspike, Robert; Zirngibl, Martin; Korotky, Steven K.

2005-09-01

Call for Papers: Convergence The Journal of Optical Networking (JON) invites submissions to a special issue on Convergence. Convergence has become a popular theme in telecommunications, one that has broad implications across all segments of the industry. Continual evolution of technology and applications continues to erase lines between traditionally separate lines of business, with dramatic consequences for vendors, service providers, and consumers. Spectacular advances in all layers of optical networking-leading to abundant, dynamic, cost-effective, and reliable wide-area and local-area connections-have been essential drivers of this evolution. As services and networks continue to evolve towards some notion of convergence, the continued role of optical networks must be explored. One vision of convergence renders all information in a common packet (especially IP) format. This vision is driven by the proliferation of data services. For example, time-division multiplexed (TDM) voice becomes VoIP. Analog cable-television signals become MPEG bits streamed to digital set-top boxes. T1 or OC-N private lines migrate to Ethernet virtual private networks (VPNs). All these packets coexist peacefully within a single packet-routing methodology built on an optical transport layer that combines the flexibility and cost of data networks with telecom-grade reliability. While this vision is appealing in its simplicity and shared widely, specifics of implementation raise many challenges and differences of opinion. For example, many seek to expand the role of Ethernet in these transport networks, while massive efforts are underway to make traditional TDM networks more data friendly within an evolved but backward-compatible SDH/SONET (synchronous digital hierarchy and synchronous optical network) multiplexing hierarchy. From this common underlying theme follow many specific instantiations. Examples include the convergence at the physical, logical, and operational levels of voice and

3. Tests for Wavelets as a Basis Set

Science.gov (United States)

Baker, Thomas; Evenbly, Glen; White, Steven

A wavelet transformation is a special type of filter usually reserved for image processing and other applications. We develop metrics to evaluate wavelets for general problems on test one-dimensional systems. The goal is to eventually use a wavelet basis in electronic structure calculations. We compare a variety of orthogonal wavelets such as coiflets, symlets, and daubechies wavelets. We also evaluate a new type of orthogonal wavelet with dilation factor three which is both symmetric and compact in real space. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DE-SC008696.

4. Compact Sets without Converging Sequences in the Random Real Model

Directory of Open Access Journals (Sweden)

D. Fremlin

2007-10-01

Full Text Available It is shown that in the model obtained by adding any number of random reals to a model of CH, there is a compact Hausdorff space of weight w1 which contains no non-trivial converging sequences. It is shown that for certain spaces with noconverging sequences, the addition of random reals will not add any converging sequences.

5. Basis Set Exchange: A Community Database for Computational Sciences

Energy Technology Data Exchange (ETDEWEB)

Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd O.; Sun, Lisong; Gurumoorthi, Vidhya; Chase, Jared M.; Li, Jun; Windus, Theresa L.

2007-05-01

Basis sets are one of the most important input data for computational models in the chemistry, materials, biology and other science domains that utilize computational quantum mechanics methods. Providing a shared, web accessible environment where researchers can not only download basis sets in their required format, but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

6. ORBITAL CONNECTIONS FOR PERTURBATION-DEPENDENT BASIS-SETS

DEFF Research Database (Denmark)

Olsen, Jeppe; Bak, Keld L.; Ruud, K.

1995-01-01

The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantiza......The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second...... quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural...

7. Basis set exchange: a community database for computational sciences.

Science.gov (United States)

Schuchardt, Karen L; Didier, Brett T; Elsethagen, Todd; Sun, Lisong; Gurumoorthi, Vidhya; Chase, Jared; Li, Jun; Windus, Theresa L

2007-01-01

Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

8. Behavior of the Sapporo-nZP-2012 basis set family

Science.gov (United States)

Weber, Rebecca; Hovda, Benjamin; Schoendorff, George; Wilson, Angela K.

2015-09-01

The behavior of Sapporo-nZP-2012 (n = D, T, Q) basis sets for 3d atoms is investigated. It is shown that total atomic energies obtained using Sapporo sets of increasing quality converge to a limit. Several schemes are used to determine these limits and comparisons are made to numerical Hartree-Fock energies and to limits obtained with correlation consistent sets (cc-pVnZ, n = T, Q, 5). While differences in energy relative to numerical HF are larger for Sapporo-nZP-2012 sets (16-40 mEh) than for correlation consistent basis sets (∼0.005 mEh), the systematic nature of the Sapporo-nZP-2012 sets may provide a reasonable alternative when the correlation consistent basis sets are not available.

9. Accelerating Convergence by Change of Basis for No-Core Configuration Interaction Calculations

Science.gov (United States)

Flores, Abraham R.; Caprio, Mark A.; Constantinou, Chrysovalantis

2016-09-01

Ab initio no-core configuration interaction (NCCI) calculations attempt to describe the structure of nuclei using realistic internucleon interactions. However, we can only describe these many-body systems within the limits of our computational power. As the number of nucleons increases, the calculations require more memory and processing power to reach convergence. Being able to accelerate convergence is crucial in extending the reach of NCCI calculations. Convergence can be obtained through a change of basis, for which we need to compute the overlaps of the radial functions for the new basis with those for the old basis. A large number of overlaps must be computed in order to accurately transform the many-body problem. Using alternative bases also requires the calculation of the one-body matrix elements for operators such as r2 and p2 in the new basis. We report a computer code that uses cubic spline interpolation to compute radial overlaps and radial integrals. This code facilitates using new bases to accelerate the convergence of NCCI calculations. Supported by the US NSF under Grant NSF-PHY05-52843 the US DOE under Grant DE-FG02-95ER-40934.

10. KINETIC BALANCE IN CONTRACTED BASIS-SETS FOR RELATIVISTIC CALCULATIONS

NARCIS (Netherlands)

VISSCHER, L; AERTS, PJC; VISSER, O; NIEUWPOORT, WC

1991-01-01

A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in s

11. The molecular basis of convergence in hemoglobin function in high-altitude Andean birds

DEFF Research Database (Denmark)

Storz, Jay; Natarajan, Chandrasekhar; Witt, Christopher C.

2016-01-01

was correct that adaptive modifications of Hb function are typically attributable to a small number of substitutions at key positions, then the clear prediction is that the same mutations will be preferentially fixed in different species that have independently evolved Hbs with similar functional properties....... For example, in high-altitude ertebrates that have convergently evolved elevated Hb-O2 affinities, Perutz’s hypothesis predicts that parallel amino acid substitutions should be pervasive. We investigated the predictability of genetic adaptation by examining the molecular basis of convergence in hemoglobin (Hb...

12. Implications of the complete basis set limit in valence bond theory : a case study of molecular hydrogen

NARCIS (Netherlands)

Duke, Brian J.; Havenith, Remco W. A.

2016-01-01

The use of larger basis sets to approach the complete basis limit, now common in quantum chemistry, is applied for the first time to a range of valence bond functions for the simplest case of molecular hydrogen. Good convergence of the energy is slow due to difficulty in getting a correct cusp near

13. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

DEFF Research Database (Denmark)

Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko;

2010-01-01

to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... strengths and excited-state dipole moments, CC2 calculations with the aug-cc-pVTZ and TZVP basis sets give correlation coefficients of 0.966 and 0.833, respectively, implying that basis set convergence is slower for these one-electron properties....

14. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

Science.gov (United States)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

15. Efficient Diffuse Basis Sets for Density Functional Theory.

Science.gov (United States)

Papajak, Ewa; Truhlar, Donald G

2010-03-09

Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x = D, T, Q, ..., yields the previously proposed "minimally augmented" basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.

16. Point Set Denoising Using Bootstrap-Based Radial Basis Function

Science.gov (United States)

2016-01-01

This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study. PMID:27315105

17. Pseudospectral sampling of Gaussian basis sets as a new avenue to high-dimensional quantum dynamics

Science.gov (United States)

Heaps, Charles

This thesis presents a novel approach to modeling quantum molecular dynamics (QMD). Theoretical approaches to QMD are essential to understanding and predicting chemical reactivity and spectroscopy. We implement a method based on a trajectory-guided basis set. In this case, the nuclei are propagated in time using classical mechanics. Each nuclear configuration corresponds to a basis function in the quantum mechanical expansion. Using the time-dependent configurations as a basis set, we are able to evolve in time using relatively little information at each time step. We use a basis set of moving frozen (time-independent width) Gaussian functions that are well-known to provide a simple and efficient basis set for nuclear dynamics. We introduce a new perspective to trajectory-guided Gaussian basis sets based on existing numerical methods. The distinction is based on the Galerkin and collocation methods. In the former, the basis set is tested using basis functions, projecting the solution onto the functional space of the problem and requiring integration over all space. In the collocation method, the Dirac delta function tests the basis set, projecting the solution onto discrete points in space. This effectively reduces the integral evaluation to function evaluation, a fundamental characteristic of pseudospectral methods. We adopt this idea for independent trajectory-guided Gaussian basis functions. We investigate a series of anharmonic vibrational models describing dynamics in up to six dimensions. The pseudospectral sampling is found to be as accurate as full integral evaluation, while the former method is fully general and integration is only possible on very particular model potential energy surfaces. Nonadiabatic dynamics are also investigated in models of photodissociation and collinear triatomic vibronic coupling. Using Ehrenfest trajectories to guide the basis set on multiple surfaces, we observe convergence to exact results using hundreds of basis functions

18. Basis set limit geometries for ammonia at the SCF and MP2 levels of theory

Science.gov (United States)

Defrees, D. J.; Mclean, A. D.

1984-01-01

The controversy over the Hartree-Fock bond angle of NH3 is resolved and the convergence of the geometry for the molecule as the basis set is systematically improved with both SCF and correlated MP2 wave functions. The results of the geometrical optimizations, carried out in four stages with a series of uncontracted bases sets, are shown. The obtained structure for NH3 supports the results of Radom and Rodwell (1980) that the Hartree-Fock limit angle is significantly greater than was previously believed.

19. Convergence

DEFF Research Database (Denmark)

2009-01-01

This paper presents the main conclusions which can be drawn from the discussions on Future Communication Systems and lessons on Unpredictable Future of Wireless Communication Systems. Future systems beyond the third generation are already under discussions in international bodies, such as ITU, WW...... and R&D programmes worldwide. The incoming era is characterized by the convergence of networks and access technology and the divergence of applications. Future mobile communication systems should bring something more than only faster data or wireless internet access....

20. Reply to Comment on Nonanalyticity of the optimized effective potential with finite basis sets' ''

Science.gov (United States)

Gidopoulos, Nikitas I.; Lathiotakis, Nektarios N.

2013-10-01

The Comment by Friedrich does not dispute the central result of our paper [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.052508 85, 052508 (2012)] that nonanalytic behavior is present in long-established mathematical pathologies arising in the solution of finite basis optimized effective potential (OEP) equations. In the Comment, the terms “balancing of basis sets” and “basis-set convergence” imply a particular order towards the limit of a large orbital basis sets where the large-orbital-base limit is always taken first, before the large-auxiliary-base limit, until overall convergence is achieved, at a high computational cost. The authors claim that, on physical grounds, this order of limits is not only sufficient, but also necessary in order to avoid the mathematical pathologies. In response to the Comment, we remark that it is already written in our paper that the nonanalyticity trivially disappears with large orbital basis sets. We point out that the authors of the Comment give an incorrect proof of this statement. We also show that the order of limits towards convergence of the potential is immaterial. A recent paper by the authors of the Comment proposes a partial correction for the incomplete orbital basis error in the full-potential linearized augmented-plane-wave method. Similar to the correction developed in our paper, this correction also benefits from an effectively complete orbital basis, even though only a finite orbital basis is employed in the calculation. This shows that it is unnecessary to take, in practice, the limit of an infinite orbital basis in order to avoid mathematical pathologies in the OEP. Our paper is a significant contribution in that direction with general applicability to any choice of basis sets. Finally, contrary to an allusion in the abstract and assertions in the main text of the Comment that unphysical oscillations of the OEP are supposedly attributed to the common energy denominator approximation, in fact, such

1. Convergence of many-body wavefunction expansions using a plane wave basis in the thermodynamic limit

CERN Document Server

Shepherd, James J

2016-01-01

Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of $n_{occ}^6 n_{virt}^4$ could be separated into $n_{occ}^6$ and $n_{virt}^4$ costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and coworkers, containing coupled cluster doubles energies for the 2DEG for $r_s=$ 0.5, 1.0 and 2.0 a.u.~at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. This approach allows for the combination of methods which separate...

2. Convergence of Inexact Iterative Schemes for Nonexpansive Set-Valued Mappings

Directory of Open Access Journals (Sweden)

Reich Simeon

2010-01-01

Full Text Available Taking into account possibly inexact data, we study iterative schemes for approximating fixed points and attractors of contractive and nonexpansive set-valued mappings, respectively. More precisely, we are concerned with the existence of convergent trajectories of nonstationary dynamical systems induced by approximations of a given set-valued mapping.

3. Convergence

DEFF Research Database (Denmark)

Madsen, Ole Brun; Nielsen, Jens Frederik Dalsgaard; Schiøler, Henrik

2002-01-01

Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN, such as m......Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN...... with the emergence of remote service provision, such as supervision and control of decentralized heating facilities and wind based electrical power production. The reliability issue is addressed from a structural viewpoint, where the concept of Structural QoS (SQoS) is defined to support reliability modelling...... in communication infrastructures. A graph theoretical approach is presented as an approach to reliability management in complex communication infrastructures. Real life examples are provided and specific problems are presented and discussed. Wireless technologies are discussed as a complement, providing not only...

4. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

Science.gov (United States)

Shepherd, James J.; Grüneis, Andreas; Booth, George H.; Kresse, Georg; Alavi, Ali

2012-07-01

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods utilizing plane-wave wave-function expansions. Simple analytic and numerical results from second-order Møller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis-set truncation when constructing many-electron wave functions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wave-function methods, from MP2 to coupled-cluster doubles theory and the random-phase approximation plus second-order screened exchange. Finite basis-set energies are presented for these methods and compared with exact benchmarks. A transformation can map the orbitals of a general solid state system onto the HEG plane-wave basis and thereby allow application of these methods to more realistic physical problems. We demonstrate this explicitly for solid and molecular lithium hydride.

5. Coupled-cluster based basis sets for valence correlation calculations

Science.gov (United States)

Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.

2016-03-01

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

6. Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state

CERN Document Server

Shepherd, James J; Booth, George H; Kresse, Georg; Alavi, Ali

2012-01-01

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple analytic and numerical results from second-order M{\\o}ller-Plesset theory (MP2) suggest a 1/M decay of the basis-set incompleteness error where M is the number of plane waves used in the calculation, allowing for straightforward extrapolation to the CBS limit. As we shall show, the choice of basis set truncation when constructing many-electron wavefunctions is far from obvious, and here we propose several alternatives based on the momentum transfer vector, which greatly improve the rate of convergence. This is demonstrated for a variety of wavefunction methods, from MP2 to coupled-cluster doubles theory (CCD) and the random-phase approximation plus second-order screened exchange (RPA+SOSEX). Finite basis-set energies are presented for these methods and compared with exact benchm...

7. The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets

NARCIS (Netherlands)

Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E

2001-01-01

A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and pos

8. Converging evidence for the neuroanatomic basis of combinatorial semantics in the angular gyrus.

Science.gov (United States)

Price, Amy R; Bonner, Michael F; Peelle, Jonathan E; Grossman, Murray

2015-02-18

Human thought and language rely on the brain's ability to combine conceptual information. This fundamental process supports the construction of complex concepts from basic constituents. For example, both "jacket" and "plaid" can be represented as individual concepts, but they can also be integrated to form the more complex representation "plaid jacket." Although this process is central to the expression and comprehension of language, little is known about its neural basis. Here we present evidence for a neuroanatomic model of conceptual combination from three experiments. We predicted that the highly integrative region of heteromodal association cortex in the angular gyrus would be critical for conceptual combination, given its anatomic connectivity and its strong association with semantic memory in functional neuroimaging studies. Consistent with this hypothesis, we found that the process of combining concepts to form meaningful representations specifically modulates neural activity in the angular gyrus of healthy adults, independent of the modality of the semantic content integrated. We also found that individual differences in the structure of the angular gyrus in healthy adults are related to variability in behavioral performance on the conceptual combination task. Finally, in a group of patients with neurodegenerative disease, we found that the degree of atrophy in the angular gyrus is specifically related to impaired performance on combinatorial processing. These converging anatomic findings are consistent with a critical role for the angular gyrus in conceptual combination.

9. Finite-basis-set expansion methods for scattering problems

Energy Technology Data Exchange (ETDEWEB)

Ladanyi, K.; Levay, P.; Apagyi, B.

1988-10-01

A wide variety of finite-basis-set expansion methods is applied to electron--hydrogen-atom scattering in the static-exchange approximation. All these methods are based on the Lippmann-Schwinger formalism. A careful analysis of the numerical results is presented with the aim of selecting efficient approaches to the solution of realistic electron-atom (and electron-molecule) scattering problems. The results show that the efficiency of the expansion methods may depend sensitively on the characteristics of the interaction terms. Some difficulties of the simple method of moments are pointed out. A particular least-squares method is proposed to avoid the spurious singularities encountered in applications of the Schwinger variational method to singlet scattering processes.

10. First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

Science.gov (United States)

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface.

11. Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

Science.gov (United States)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

12. Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Science.gov (United States)

Paier, Joachim; Diaconu, Cristian V.; Scuseria, Gustavo E.; Guidon, Manuel; Vandevondele, Joost; Hutter, Jürg

2009-11-01

Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely, a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Padé fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-millielectron volt) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.

13. Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

Science.gov (United States)

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

14. Basis set expansion for inverse problems in plasma diagnostic analysis

Energy Technology Data Exchange (ETDEWEB)

Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

2013-07-15

A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

15. Basis set expansion for inverse problems in plasma diagnostic analysis

Science.gov (United States)

Jones, B.; Ruiz, C. L.

2013-07-01

A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

16. Basis Set Requirements for Sulfur Compounds in Density Functional Theory:  a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets.

Science.gov (United States)

Denis, Pablo A

2005-09-01

We have investigated the SX (X = first- or second-row atom), SO2, and SO3 molecules employing the correlation-consistent (cc), the recently developed polarization-consistent (pc), and three Pople-type basis sets, in conjunction with the B3LYP functional. The results confirmed that the aug-pc basis sets represent a great contribution in terms of cost-benefits. In the case of the B3LYP functional, when employing the aug-pc-3 and aug-pc-4 basis sets, it is possible to obtain results that are of aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z quality, respectively, at a much lower cost. The estimations obtained employing smaller members of the family are of nearly double-ζ quality and do not provide reliable results. There is no basis set of quadruple-ζ quality among the polarized-consistent basis sets, although in terms of composition, the aug-pc-3 basis set is a QZ basis set. A precise estimation of the Kohn-Sham complete basis set (CBS) limit with the aug-pc-X basis sets is too difficult for the B3LYP functional because the ∞(aug-pc-4, aug-pc-3, aug-pc-2) extrapolation gives the same results as those of the aug-pc-4 basis set. This is in contrast with the results observed for ab initio methodologies for which the largest basis sets provided the best estimation of the CBS limit. In our opinion, the closest results to the B3LYP/CBS limit are expected to be those obtained with a two-point extrapolation employing the aug-cc-pV(X+d)Z (X = 5, 6) basis sets. The results obtained with this extrapolation are very close to those predicted by the ∞(aug-pc-3, aug-pc-2, aug-pc-1) extrapolation, and that provides a cheaper but more inaccurate alternative to estimate the CBS limit. Minor problems were found for the aug-pc-X basis sets and the B3LYP functional for molecules in which sulfur is bound to a very electronegative element, such as SO, SF, SO2, and SO3. For these molecules, the cc basis sets were demonstrated to be more useful. The importance of tight d functions was observed

17. Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

Science.gov (United States)

Kawashima, Yukio; Hirao, Kimihiko

2017-02-24

We introduced two methods to correct the singularity in the calculation of long-range Hartree-Fock (HF) exchange for long-range-corrected density functional theory (LC-DFT) calculations in plane-wave basis sets. The first method introduces an auxiliary function to cancel out the singularity. The second method introduces a truncated long-range Coulomb potential, which has no singularity. We assessed the introduced methods using the LC-BLYP functional by applying it to isolated systems of naphthalene and pyridine. We first compared the total energies and the HOMO energies of the singularity-corrected and uncorrected calculations and confirmed that singularity correction is essential for LC-DFT calculations using plane-wave basis sets. The LC-DFT calculation results converged rapidly with respect to the cell size as the other functionals, and their results were in good agreement with the calculated results obtained using Gaussian basis sets. LC-DFT succeeded in obtaining accurate orbital energies and excitation energies. We next applied LC-DFT with singularity correction methods to the electronic structure calculations of the extended systems, Si and SiC. We confirmed that singularity correction is important for calculations of extended systems as well. The calculation results of the valence and conduction bands by LC-BLYP showed good convergence with respect to the number of k points sampled. The introduced methods succeeded in overcoming the singularity problem in HF exchange calculation. We investigated the effect of the singularity correction on the excitation state calculation and found that careful treatment of the singularities is required compared to ground-state calculations. We finally examined the excitonic effect on the band gap of the extended systems. We calculated the excitation energies to the first excited state of the extended systems using a supercell model at the Γ point and found that the excitonic binding energy, supposed to be small for

18. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

CERN Document Server

Zhang, Gaigong; Hu, Wei; Yang, Chao; Pask, John E

2015-01-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on a...

19. Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

Science.gov (United States)

Gaspari, Roberto; Rapallo, Arnaldo

2008-06-28

In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

20. Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

Science.gov (United States)

Nikolaev, A. V.; Lamoen, D.; Partoens, B.

2016-07-01

In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the u ˙ l -component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.

1. Correlation consistent basis sets for lanthanides: The atoms La-Lu.

Science.gov (United States)

Lu, Qing; Peterson, Kirk A

2016-08-07

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd2, GdF, and GdF3. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd2, 151.7 (-36.6) for GdF, and 447.1 (-295.2) for GdF3.

2. Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

Science.gov (United States)

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit.

3. Network Decomposition and Maximum Independent Set Part Ⅰ: Theoretic Basis

Institute of Scientific and Technical Information of China (English)

朱松年; 朱嫱

2003-01-01

The structure and characteristics of a connected network are analyzed, and a special kind of sub-network, which can optimize the iteration processes, is discovered. Then, the sufficient and necessary conditions for obtaining the maximum independent set are deduced. It is found that the neighborhood of this sub-network possesses the similar characters, but both can never be allowed incorporated together. Particularly, it is identified that the network can be divided into two parts by a certain style, and then both of them can be transformed into a pair sets network, where the special sub-networks and their neighborhoods appear alternately distributed throughout the entire pair sets network. By use of this characteristic, the network decomposed enough without losing any solutions is obtained. All of these above will be able to make well ready for developing a much better algorithm with polynomial time bound for an odd network in the the application research part of this subject.

4. Localized atomic basis set in the projector augmented wave method

DEFF Research Database (Denmark)

Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

2009-01-01

representation. The possibility to switch seamlessly between the two representations implies that simulations employing the local basis can be fine tuned at the end of the calculation by switching to the grid, thereby combining the strength of the two representations for optimal performance. The implementation...... is tested by calculating atomization energies and equilibrium bulk properties of a variety of molecules and solids, comparing to the grid results. Finally, it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching between...

5. ACCOUNTING STANDARD SETTING IN THE INTERNATIONAL ARENA: UPDATE ON THE CONVERGENCE PROJECT

Directory of Open Access Journals (Sweden)

Bonaci Carmen Giorgiana

2012-07-01

Full Text Available Our paper contributes to the literature on international accounting by focusing on the standard setting process. As documented by research literature, accounting regulation can enhance corporate governance (Melis and Carta, 2010, corporate reporting being expected to reduce information asymmetry. Based on accounting research and trade literature we first synthesize recent evolutions in the international accounting arena. We therefore position our study within current realities significantly marked by uncertainty in relation to the world wide globalization process. The objective of our paper is to perform an analysis that would help assess further developments of the convergence project. This is done by looking at the current status of the projects being developed under the IASB â€“FASB collaboration, as well as by developing a comparison between IFRS and US GAAP. The employed research methodology relies on analyzing data provided through the IASB and the FASBâ€™s websites, as well as other official documents being issued by the two Boards. The assessment of the projects was done by reviewing exposure documents and monitoring the Boardsâ€™ deliberations, while the developed comparison requires accounting regulations content analysis. Concluding upon the Boardsâ€™ ongoing projects, we might identify areas in which convergence seems to be quite close (such as revenue recognition and leasing, but also areas in which convergence becomes even more challenging (such as financial instruments or the particular case of offsetting. Similar to other studies being developed within accounting research and trade literature (SEC 2011: 8 we may conclude that, generally, US GAAP present more detailed, specific requirements than IFRS.

6. Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS.

Science.gov (United States)

Wang, Nick X; Wilson, Angela K

2005-08-18

The HSO and HOS isomers have been revisited using the DFT functionals, B3LYP, B3PW91, and PBE, in combination with tight d-augmented correlation consistent basis sets, cc-pV(x+d)Z and aug-cc-pV(x+d)Z for second-row atoms. Structures, vibrationally averaged structures, relative energies, harmonic and anharmonic frequencies, enthalpies of formation of HSO and HOS, and the barrier for the HSO/HOS isomerization have been determined. These results were compared with results from previous DFT and ab initio studies in which the standard correlation consistent basis sets were used. The relative energies of the two isomers converge more rapidly and smoothly with respect to increasing basis set size for the tight d-augmented sets than for the standard basis sets. Our best calculations, B3PW91/aug-cc-pV(5+d)Z, for the relative energy of the isomers are in excellent agreement with previous CCSD(T) results given by Wilson and Dunning.

7. Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets.

Science.gov (United States)

Bjornsson, Ragnar; Bühl, Michael

2010-06-14

Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C(6)H(6))(CO)(3), MnO(3)F, Mn(CO)(5)H, MnCp(CO)(3), Co(CO)(4)H, Co(CO)(3)(NO) and VCp(CO)(4), for which experimental gas-phase data (in form of nuclear quadrupole coupling constants) are available from microwave spectroscopy. A variety of exchange-correlation functionals were assessed, among which range-separated hybrids (such as CAM-B3LYP or LC-omegaPBE) perform best, followed by global hybrids (such as B3LYP and PBE0) and gradient-corrected functionals (such as BP86). While large basis sets are required on the metal atom for converged EFGs, smaller basis sets can be employed on the ligands. In most cases, EFGs show little sensitivity toward the geometrical parameters.

8. The neural basis of semantic cognition: converging evidence from neuropsychology, neuroimaging and TMS.

Science.gov (United States)

Jefferies, Elizabeth

2013-03-01

Recent studies suggest that a complex, distributed neural network underpins semantic cognition. This article reviews our contribution to this emerging picture and traces the putative roles of each region within this network. Neuropsychological studies indicate that semantic cognition draws on at least two interacting components: semantic representations [degraded in semantic dementia (SD)] and control processes [deficient in patients with multimodal semantic impairment following stroke aphasia (SA)]. To explore the first component, we employed distortion-corrected functional magnetic resonance imaging (fMRI) and transcranial magnetic stimulation (TMS) in healthy volunteers: these studies convergently indicated that the anterior temporal lobes (ATLs; atrophied in SD) combine information from different modalities within an amodal semantic "hub". Regions of cortex that code specific semantic features ("spokes") also make a critical contribution to knowledge within particular categories. This network of brain regions interacts with semantic control processes reliant on left inferior frontal gyrus (LIFG), posterior middle temporal gyrus (pMTG) and inferior parietal cortices. SA patients with damage to these regions have difficulty focussing on aspects of knowledge that are relevant to the current goal or context, in both verbal and non-verbal tasks. SA patients with LIFG and temporoparietal lesions show similar deficits of semantic control, suggesting that a large-scale distributed cortical network underpins semantic control. Convergent evidence is again provided by fMRI and TMS. We separately manipulated the representational and control demands of a semantic task in fMRI, and found a dissociation within the temporal lobe: ATL was sensitive to the number of meanings retrieved, while pMTG and LIFG showed effects of semantic selection. Moreover, TMS to LIFG and pMTG produced equal disruption of tasks tapping semantic control. The next challenges are to delineate the

9. Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt.

Science.gov (United States)

Hill, J Grant

2011-07-28

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Møller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error.

10. Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit

Science.gov (United States)

Shepherd, James J.

2016-07-01

Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of nocc 6 nvirt 4 could be separated into nocc 6 and nvirt 4 costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and co-workers, containing 2D uniform electron gas coupled cluster doubles energies for rs = 0.5, 1.0, and 2.0 a.u. at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. We then use this method to obtain similar results for the 3D electron gas at rs = 1.0, 2.0, and 5.0 a.u. and make comparison to the Ceperley-Alder quantum Monte Carlo results. This approach allows for the combination of methods which separately address finite size effects and basis set incompleteness error.

11. Investigating small scale transient deformation features in convergent settings- Insights from analogue modeling

Science.gov (United States)

Santimano, T. N.; Rosenau, M.; Oncken, O.

2013-12-01

The evolution of a convergent orogenic belt can be dissected into a combination of small scale events. Deformation in the orogenic belts can range in a timescale from earthquake cycle to millions of years. Moreover, long term deformation trends are a composition of the smaller events that together create the final geometry of an orogen. Therefore, it is important to understand the complexity of these events in order to further understand large scale mechanics of deformation. In this study, we employ analogue models of sand wedges representing the brittle upper crust to visualize temporal and spatial deformation in a convergent setting. The time-series evolution of these convergent sand wedges is monitored by Particle Image Velocimetry (PIV). In addition, the stress change within the wedge, especially at the localization of strain i.e. faulting events and between fault events is monitored by a force sensor. The sensor is attached to the back wall, in the experimental setup and against which the sand wedge grows. In these experiments the effect of basal friction on the final geometry of the wedge is tested. This parameter is varied twice. Results show that displacement data from the PIV system, analyzed in the form of strain correlates well with data from the force sensor. On a larger scale, force increases (indicating a linear trend) until strain is localized and a fault is formed causing a sudden drop in force and a release of stress. The magnitude of the force drop after a fault has occurred is related mainly to the horizontal length of the fault. However between fault events, recordings of the force measurements show a cyclic pattern with a decreasing frequency towards a fault event. Over time and as the wedge grows and matures, this intra fault frequency decreases as well. Varying basal friction demonstrates a cutoff in the maximum stress a wedge can handle due to the strength of its base. Time-series image analysis of strain combined with stress analysis

12. Accurate adapted Gaussian basis sets for the atoms from H through Xe

Energy Technology Data Exchange (ETDEWEB)

Jorge, F.E.; Muniz, E.P. [Univ. Federal do Espirito Santo, Vitoria, Espirito Santo (Brazil). Dept. de Fisica-CCE

1999-02-05

The authors have applied the generator coordinate Hartree-Fock method to generate adapted Gaussian basis sets for the atoms from H through Xe. The Griffin-Hill-Wheeler-Hartree-Fock equations are integrated numerically generating accurate basis sets for these atoms. The atomic wave functions are an improvement over those of Clementi et al. using larger atom-optimized geometrical Gaussian basis sets and Jorge et al. using a universal Gaussian basis set. In all cases, the current wave functions predict total energy results within 6.13 {times} 10{sup {minus}4} hartree of the numerical Hartree-Fock limit.

13. Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.

Science.gov (United States)

Siiskonen, Antti; Priimagi, Arri

2017-02-01

In recent years, halogen bonding has become an important design tool in crystal engineering, supramolecular chemistry and biosciences. The fundamentals of halogen bonding have been studied extensively with high-accuracy computational methods. Due to its non-covalency, the use of triple-zeta (or larger) basis sets is often recommended when studying halogen bonding. However, in the large systems often encountered in supramolecular chemistry and biosciences, large basis sets can make the calculations far too slow. Therefore, small basis sets, which would combine high computational speed and high accuracy, are in great demand. This study focuses on comparing how well density functional theory (DFT) methods employing small, double-zeta basis sets can estimate halogen-bond strengths. Several methods with triple-zeta basis sets are included for comparison. Altogether, 46 DFT methods were tested using two data sets of 18 and 33 halogen-bonded complexes for which the complexation energies have been previously calculated with the high-accuracy CCSD(T)/CBS method. The DGDZVP basis set performed far better than other double-zeta basis sets, and it even outperformed the triple-zeta basis sets. Due to its small size, it is well-suited to studying halogen bonding in large systems.

14. The Convergence of CASSCF-CISD Energies to the Complete Basis Set Limit

Science.gov (United States)

2006-02-16

with the value obtained from pair natural orbital ( PNO ) extrapolations11 from the 6ZaP calculations with Nmin=25.46 The rms deviation between the... PNO extrapolations and the values for E(2) from Eq.(7) and Eq.(9) is 140 μEh for the eight low-lying states of N2 (Table V). If we adopt this figure...16) which will always be positive (Table VII). The CCSD increment given by Eq.(16) is available (as: “CBS-int”) from the CBS PNO extrapolation

15. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

DEFF Research Database (Denmark)

Hedegård, Erik D.; Jensen, Frank; Kongsted, Jacob

2012-01-01

of the optical rotation to the basis set limits for nine small or medium sized molecules, using basis sets developed specifically for DFT and magnetic properties (aug-pcS-n series). We suggest that assignment of absolute configuration by comparisons between theoretical and experimental optical rotations may...

16. LANL2DZ basis sets recontracted in the framework of density functional theory.

Science.gov (United States)

Chiodo, S; Russo, N; Sicilia, E

2006-09-14

In this paper we report recontracted LANL2DZ basis sets for first-row transition metals. The valence-electron shell basis functions were recontracted using the PWP86 generalized gradient approximation functional and the hybrid B3LYP one. Starting from the original LANL2DZ basis sets a cyclic method was used in order to optimize variationally the contraction coefficients, while the contraction scheme was held fixed at the original one of the LANL2DZ basis functions. The performance of the recontracted basis sets was analyzed by direct comparison between calculated and experimental excitation and ionization energies. Results reported here compared with those obtained using the original basis sets show clearly an improvement in the reproduction of the corresponding experimental gaps.

17. Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theorem.

Science.gov (United States)

Rico, J Fernández; López, R; Ema, I; Ramírez, G

2007-03-01

A direct relationship is established between the degree of fulfillment of the Hellman-Feynman (electrostatic) theorem, measured as the difference between energy derivatives and electrostatic forces, and the stability of the basis set, measured from the indices that characterize the distance of the space generated by the basis functions to the space of their derivatives with respect to the nuclear coordinates. On the basis of this relationship, a criterion for obtaining basis sets of moderate size with a high degree of fulfillment of the theorem is proposed. As an illustrative application, previously reported Slater basis sets are extended by using this criterion. The resulting augmented basis sets are tested on several molecules finding that the differences between energy gradient and electrostatic forces are reduced by at least one order of magnitude.

18. The ocean's role in setting the mean position of the Inter-Tropical Convergence Zone

Science.gov (United States)

Marshall, J.; Donohoe, A.; Ferreira, D.; McGee, D.

2014-04-01

Through study of observations and coupled climate simulations, it is argued that the mean position of the Inter-Tropical Convergence Zone (ITCZ) north of the equator is a consequence of a northwards heat transport across the equator by ocean circulation. Observations suggest that the hemispheric net radiative forcing of climate at the top of the atmosphere is almost perfectly symmetric about the equator, and so the total (atmosphere plus ocean) heat transport across the equator is small (order 0.2 PW northwards). Due to the Atlantic ocean's meridional overturning circulation, however, the ocean carries significantly more heat northwards across the equator (order 0.4 PW) than does the coupled system. There are two primary consequences. First, atmospheric heat transport is southwards across the equator to compensate (0.2 PW southwards), resulting in the ITCZ being displaced north of the equator. Second, the atmosphere, and indeed the ocean, is slightly warmer (by perhaps 2 °C) in the northern hemisphere than in the southern hemisphere. This leads to the northern hemisphere emitting slightly more outgoing longwave radiation than the southern hemisphere by virtue of its relative warmth, supporting the small northward heat transport by the coupled system across the equator. To conclude, the coupled nature of the problem is illustrated through study of atmosphere-ocean-ice simulations in the idealized setting of an aquaplanet, resolving the key processes at work.

19. Diversity of burial rates in convergent settings decreased as Earth aged

Science.gov (United States)

Nicoli, Gautier; Moyen, Jean-François; Stevens, Gary

2016-05-01

The evolution and the growth of the continental crust is inextricably linked to the evolution of Earth’s geodynamic processes. The detrital zircon record within the continental crust, as well as the isotopic composition of this crust, indicates that the amount of juvenile felsic material decreased with time and that in geologically recent times, the generation of new crust is balanced by recycling of the crust back into the mantle within subduction zones. However it cannot always have been so; yet the nature of the crust and the processes of crustal reworking in the Precambrian Earth are not well constrained. Here we use both detrital zircon ages and metamorphic pressure-temperature-time (P-T-t) information from metasedimentary units deposited in proposed convergent settings from Archaean, Proterozoic and Phanerozoic terrains to characterize the evolution of minimum estimates of burial rate (km.Ma-1) as a function of the age of the rocks. The demonstrated decrease in burial rate correlates positively with a progressive decrease in the production of juvenile felsic crust in the Archaean and Proterozoic. Burial rates are also more diverse in the Archaean than in modern times. We interpret these features to reflect a progressive decrease in the diversity of tectonic processes from Archaean to present, coupled with the emergence of the uniquely Phanerozoic modern-style collision.

20. Diversity of burial rates in convergent settings decreased as Earth aged.

Science.gov (United States)

Nicoli, Gautier; Moyen, Jean-François; Stevens, Gary

2016-05-24

The evolution and the growth of the continental crust is inextricably linked to the evolution of Earth's geodynamic processes. The detrital zircon record within the continental crust, as well as the isotopic composition of this crust, indicates that the amount of juvenile felsic material decreased with time and that in geologically recent times, the generation of new crust is balanced by recycling of the crust back into the mantle within subduction zones. However it cannot always have been so; yet the nature of the crust and the processes of crustal reworking in the Precambrian Earth are not well constrained. Here we use both detrital zircon ages and metamorphic pressure-temperature-time (P-T-t) information from metasedimentary units deposited in proposed convergent settings from Archaean, Proterozoic and Phanerozoic terrains to characterize the evolution of minimum estimates of burial rate (km.Ma(-1)) as a function of the age of the rocks. The demonstrated decrease in burial rate correlates positively with a progressive decrease in the production of juvenile felsic crust in the Archaean and Proterozoic. Burial rates are also more diverse in the Archaean than in modern times. We interpret these features to reflect a progressive decrease in the diversity of tectonic processes from Archaean to present, coupled with the emergence of the uniquely Phanerozoic modern-style collision.

1. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies.

Science.gov (United States)

Boström, Jonas; Delcey, Mickaël G; Aquilante, Francesco; Serrano-Andrés, Luis; Pedersen, Thomas Bondo; Lindh, Roland

2010-03-09

The accuracy of auxiliary basis sets derived from Cholesky decomposition of two-electron integrals is assessed for excitation energies calculated at the state-average complete active space self-consistent field (CASSCF) and multiconfigurational second order perturbation theory (CASPT2) levels of theory using segmented as well as generally contracted atomic orbital basis sets. Based on 196 valence excitations in 26 organic molecules and 72 Rydberg excitations in 3 organic molecules, the results show that Cholesky auxiliary basis sets can be used without compromising the accuracy of the multiconfigurational methods. Specifically, with a decomposition threshold of 10(-4) au, the mean error due to the Cholesky auxiliary basis set is 0.001 eV, or smaller, decreasing with increasing atomic orbital basis set quality.

2. Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.

Science.gov (United States)

Johnson, Erin R; Otero-de-la-Roza, Alberto; Dale, Stephen G; DiLabio, Gino A

2013-12-07

In the development and application of dispersion-corrected density-functional theory, the effects of basis set incompleteness have been largely mitigated through the use of very large, nearly-complete basis sets. However, the use of such large basis sets makes application of these methods inefficient for large systems. In this work, we examine a series of basis sets, including Pople-style, correlation-consistent, and polarization-consistent bases, for their ability to efficiently and accurately predict non-covalent interactions when used in conjunction with the exchange-hole dipole moment (XDM) dispersion model. We find that the polarization-consistent 2 (pc-2) basis sets, and two modifications thereof with some diffuse functions removed, give performance of comparable quality to that obtained with aug-cc-pVTZ basis sets, while being roughly 12 to 23 times faster computationally. The behavior is explained, in part, by the role of diffuse functions in recovering small density changes in the intermolecular region. The general performance of the modified basis sets is tested by application of XDM to standard intermolecular benchmark sets at, and away from, equilibrium.

3. Basis set generation for quantum dynamics simulations using simple trajectory-based methods.

Science.gov (United States)

Saller, Maximilian A C; Habershon, Scott

2015-01-13

Methods for solving the time-dependent Schrödinger equation generally employ either a global static basis set, which is fixed at the outset, or a dynamic basis set, which evolves according to classical-like or variational equations of motion; the former approach results in the well-known exponential scaling with system size, while the latter can suffer from challenging numerical problems, such as singular matrices, as well as violation of energy conservation. Here, we suggest a middle road: building a basis set using trajectories to place time-independent basis functions in the regions of phase space relevant to wave function propagation. This simple approach, which potentially circumvents many of the problems traditionally associated with global or dynamic basis sets, is successfully demonstrated for two challenging benchmark problems in quantum dynamics, namely, relaxation dynamics following photoexcitation in pyrazine, and the spin Boson model.

4. Lateral thinking: 2-D interpretation of thermochronology in convergent orogenic settings

Science.gov (United States)

Batt, Geoffrey E.; Brandon, Mark T.

2002-05-01

Lateral motion of material relative to the regional thermal and kinematic frameworks is important in the interpretation of thermochronology in convergent orogens. Although cooling ages in denuded settings are commonly linked to exhumation, such data are not related to instantaneous behavior but rather to an integration of the exhumation rates experienced between the thermochronological 'closure' at depth and subsequent exposure at the surface. The short spatial wavelength variation of thermal structure and denudation rate typical of orogenic regions thus renders thermochronometers sensitive to lateral motion during exhumation. The significance of this lateral motion varies in proportion with closure temperature, which controls the depth at which isotopic closure occurs, and hence, the range of time and length scales over which such data integrate sample histories. Different chronometers thus vary in the fundamental aspects of the orogenic character to which they are sensitive. Isotopic systems with high closure temperature are more sensitive to exhumation paths and the variation in denudation and thermal structure across a region, while those of lower closure temperature constrain shorter-term behaviour and more local conditions. Discounting lateral motion through an orogenic region and interpreting cooling ages purely in terms of vertical exhumation can produce ambiguous results because variation in the cooling rate can result from either change in kinematics over time or the translation of samples through spatially varying conditions. Resolving this ambiguity requires explicit consideration of the physical and thermal framework experienced by samples during their exhumation. This can be best achieved through numerical simulations coupling kinematic deformation to thermal evolution. Such an approach allows the thermochronological implications of different kinematic scenarios to be tested, and thus provides an important means of assessing the contribution of

5. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

Science.gov (United States)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

6. Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.

Science.gov (United States)

Calaminici, Patrizia; Janetzko, Florian; Köster, Andreas M; Mejia-Olvera, Roberto; Zuniga-Gutierrez, Bernardo

2007-01-28

Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.

7. Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness.

Science.gov (United States)

Kulik, Heather J; Seelam, Natasha; Mar, Brendan D; Martínez, Todd J

2016-07-28

Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale systems such as proteins with O(10(3)) atoms. Most such methods benefit greatly from the use of reduced basis sets to further enhance their speed, but truly minimal basis sets are well-known to suffer from incompleteness error that gives rise to incorrect descriptions of chemical bonding, preventing minimal basis set use in production calculations. We present a strategy for improving these well-known shortcomings in minimal basis sets by selectively tuning the energetics and bonding of nitrogen and oxygen atoms within proteins and small molecules to reproduce polarized double-ζ basis set geometries at minimal basis set cost. We borrow the well-known +U correction from the density functional theory community normally employed for self-interaction errors and demonstrate its power in the context of correcting basis set incompleteness within a formally self-interaction-free Hartree-Fock framework. We tune the Hubbard U parameters for nitrogen and oxygen atoms on small-molecule tautomers (e.g., cytosine), demonstrate the applicability of the approach on a number of amide-containing molecules (e.g., formamide, alanine tripeptide), and test our strategy on a 10 protein test set where anomalous proton transfer events are reduced by 90% from RHF/STO-3G to RHF/STO-3G+U, bringing the latter into quantitative agreement with RHF/6-31G* results. Although developed with the study of biological molecules in mind, this empirically tuned U approach shows promise as an alternative strategy for correction of basis set incompleteness errors.

8. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides.

Science.gov (United States)

Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A

2016-03-08

Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin-orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin-orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.

9. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

Science.gov (United States)

Buczek, Aneta; Kupka, Teobald; Broda, Małgorzata A; Żyła, Adriana

2016-01-01

In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested.The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated harmonic frequencies to the experimentally derived values, while the calculated anharmonic frequencies consistently underestimated the observed wavenumbers. The different basis set families gave very similar estimated values for the CBS parameters. The anharmonic frequencies calculated with B3LYP/aug-pc-3 were consistently significantly higher than those obtained with the pc-3 basis set; applying the aug-pcseg-n basis set family alleviated this problem. Utilization of B3LYP/aug-pcseg-n basis sets instead of B3LYP/aug-cc-pVXZ, which is computationally less expensive, is suggested for medium-sized molecules. Harmonic BLYP/pc-2 calculations produced fairly accurate ethylene frequencies. Graphical Abstract In this study, the performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, and 6) was tested. For the first time, we demonstrated regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit.

10. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

Energy Technology Data Exchange (ETDEWEB)

Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

2016-02-15

Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

11. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

DEFF Research Database (Denmark)

Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens;

1999-01-01

Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

12. Extension in a convergent tectonic setting: a lithospheic view on the Alboran system of SW Europe

NARCIS (Netherlands)

Vissers, R.L.M.

2012-01-01

The Betic Cordillera of southern Spain forms a clear example of a collisional orogen that has undergone large-scale late-orogenic extension while convergent motion of the bounding plates continued. The orogen provides a unique opportunity to study the tectonics of the system at different lithospheri

13. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

Science.gov (United States)

Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

2015-08-01

A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.

14. Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.

Science.gov (United States)

Jensen, Stig Rune; Flå, Tor; Jonsson, Dan; Monstad, Rune Sørland; Ruud, Kenneth; Frediani, Luca

2016-08-01

Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves. One of their distinctive properties is the ability to reach the basis set limit (often a chimera for traditional approaches) reliably and consistently by fixing the desired precision ε. We present our multiwavelet implementation of the linear response formalism, applied to static magnetic properties, at the self-consistent field level of theory (both for Hartree-Fock and density functional theories). We demonstrate that the multiwavelets consistently improve the accuracy of the results when increasing the desired precision, yielding results that have four to five digits precision, thus providing a very useful benchmark which could otherwise only be estimated by extrapolation methods. Our results show that magnetizabilities obtained with the augmented quadruple-ζ basis (aug-cc-pCVQZ) are practically at the basis set limit, whereas absolute nuclear magnetic resonance shielding tensors are more challenging: even by making use of a standard extrapolation method, the accuracy is not substantially improved. In contrast, our results provide a benchmark that: (1) confirms the validity of the extrapolation ansatz; (2) can be used as a reference to achieve a property-specific extrapolation scheme, thus providing a means to obtain much better extrapolated results; (3) allows us to separate functional-specific errors from basis-set ones and thus to assess the level of cancellation between basis set and functional errors often exploited in density functional theory.

15. An effective scheme for selecting basis sets for ab initio calculations

Institute of Scientific and Technical Information of China (English)

张瑞勤; 黄建华; 步宇翔; 韩克利; 李述汤; 何国钟

2000-01-01

An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. whereas, for the positively charged atoms, the size of basis set may be reduced. it is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hy-drogen-bonding, weak interactions, functional

16. On sets of vectors of a finite vector space in which every subset of basis size is a basis II

CERN Document Server

Ball, Simeon

2012-01-01

This article contains a proof of the MDS conjecture for $k \\leq 2p-2$. That is, that if $S$ is a set of vectors of ${\\mathbb F}_q^k$ in which every subset of $S$ of size $k$ is a basis, where $q=p^h$, $p$ is prime and $q$ is not and $k \\leq 2p-2$, then $|S| \\leq q+1$. It also contains a short proof of the same fact for $k\\leq p$, for all $q$.

17. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

Energy Technology Data Exchange (ETDEWEB)

Alam, T.M.

1998-09-01

The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

18. Efficient calculation of integrals in mixed ramp-Gaussian basis sets

Energy Technology Data Exchange (ETDEWEB)

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com [Department of Physics and Astronomy, University College London, London (United Kingdom); Research School of Chemistry, Australian National University, Canberra (Australia)

2015-04-07

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or very large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.

19. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

Science.gov (United States)

Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

2012-09-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

20. An effective scheme for selecting basis sets for ab initio calculations

Institute of Scientific and Technical Information of China (English)

2000-01-01

An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, M?ller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.

1. Basis set effects on the Hartree-Fock description of confined many-electron atoms

Science.gov (United States)

Garza, Jorge; Hernández-Pérez, Julio M.; Ramírez, José-Zeferino; Vargas, Rubicelia

2012-01-01

In this work, the basis sets designed by Clementi, Bunge and Thakkar, for atomic systems, have been used to obtain the electronic structure of confined many-electron atoms by using Roothaan's approach in the Hartree-Fock context with a new code written in C, which uses the message-passing interface library. The confinement was imposed as Ludeña suggested to simulate walls with infinity potential. For closed-shell atoms, the Thakkar basis set functions give the best total energies (TE) as a function of the confinement radius, obtaining the following ordering: TE(Thakkar) Clementi). However, for few open-shell atoms this ordering is not preserved and a trend, for the basis sets, is not observed. Although there are differences between the TE predicted by these basis set functions, the corresponding pressures are similar to each other; it means that changes in the total energy are described almost in the same way by using any of these basis sets. By analysing the total energy as a function of the inverse of the volume we propose an equation of state; for regions of small volumes, this equation predicts that the pressure is inversely proportional to the square of the volume.

2. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.

Science.gov (United States)

Mao, Yuezhi; Horn, Paul R; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

3. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

Science.gov (United States)

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

2016-07-01

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces modern density functionals.

4. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

KAUST Repository

Shuttleworth, I.G.

2015-11-01

© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

5. Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

Science.gov (United States)

Hübener, Hannes; Pérez-Osorio, Miguel A.; Ordejón, Pablo; Giustino, Feliciano

2012-06-01

We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized nonorthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, uses only two-center integrals, and has a theoretical scaling of order O(N3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference plane-wave calculations. We show that accuracy comparable to that of plane-wave calculations can be achieved via a systematic optimization of the basis set.

6. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

Science.gov (United States)

Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

2016-10-01

Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc.

7. Latest extension of the Laujar fault in a convergence setting (Sierra Nevada, Betic Cordillera)

Science.gov (United States)

Martínez-Martos, Manuel; Galindo-Zaldívar, Jesus; Sanz de Galdeano, Carlos; García-Tortosa, Francisco Juan; Martínez-Moreno, Francisco José; Ruano, Patricia; González-Castillo, Lourdes; Azañón, José Miguel

2017-02-01

The present-day relief of the Betic Cordillera formed since the Late Miocene through the regional N-S to NW-SE Africa-Eurasia convergence that developed large folds. The Laujar Fault Zone is a south-dipping E-W oriented structure located at the northern boundary of the Alpujarran Corridor Neogene intramontane basin, which separates Sierra Nevada and Sierra de Gador antiforms, in the Internal Zones of the Betic Cordillera. The fault zone acted in a first stage as a dextral strike-slip fault. Currently it moves as a normal fault evidenced by striated calcretes, also in agreement with regional continuous GPS (CGPS) data that support the hypothesis of an active N-S extension in the fault area. In order to analyse the deep geometry of the Laujar Fault Zone, we combined several geophysical techniques (gravity, magnetic, electric resistivity tomography and audio-magnetotelluric data) with field geological observations. Fault surfaces seem to join at a southward-dipping shallow detachment level, including faults covered by the sedimentary infill. The fault zone was developed in a previously weakened area by wrench faults parallel to the Alpujarran Corridor. The recent normal activity of this fault zone may be a consequence of a change in the Africa-Eurasia convergence orientation, which implies a decrease in the N-S compression component. This structure along the southern limb of Sierra Nevada antiform evidences the gravitational collapse of previously thickened crust in a regional compressional context simultaneous to metamorphic core uplift.

8. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

DEFF Research Database (Denmark)

Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.;

2017-01-01

Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver...

9. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

DEFF Research Database (Denmark)

Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

2013-01-01

The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c...

10. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

DEFF Research Database (Denmark)

Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

2013-01-01

The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c...

11. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.

Science.gov (United States)

Laury, Marie L; Carlson, Matthew J; Wilson, Angela K

2012-11-15

Calculated harmonic vibrational frequencies systematically deviate from experimental vibrational frequencies. The observed deviation can be corrected by applying a scale factor. Scale factors for: (i) harmonic vibrational frequencies [categorized into low (1000 cm(-1))], (ii) vibrational contributions to enthalpy and entropy, and (iii) zero-point vibrational energies (ZPVEs) have been determined for widely used density functionals in combination with polarization consistent basis sets (pc-n, n = 0,1,2,3,4). The density functionals include pure functionals (BP86, BPW91, BLYP, HCTH93, PBEPBE), hybrid functionals with Hartree-Fock exchange (B3LYP, B3P86, B3PW91, PBE1PBE, mPW1K, BH&HLYP), hybrid meta functionals with the kinetic energy density gradient (M05, M06, M05-2X, M06-2X), a double hybrid functional with Møller-Plesset correlation (B2GP-PLYP), and a dispersion corrected functional (B97-D). The experimental frequencies for calibration were from 41 organic molecules and the ZPVEs for comparison were from 24 small molecules (diatomics, triatomics). For this family of basis sets, the scale factors for each property are more dependent on the functional selection than on basis set level, and thus allow for a suggested scale factor for each density functional when employing polarization consistent basis sets (pc-n, n = 1,2,3,4). A separate scale factor is recommended when the un-polarized basis set, pc-0, is used in combination with the density functionals.

12. Accurate calculation of the intensity dependence of the refractive index using polarized basis sets

Science.gov (United States)

Baranowska-Łączkowska, Angelika; Łączkowski, Krzysztof Z.; Fernández, Berta

2012-01-01

Using the single and double excitation coupled cluster level of theory (CCSD) and the density functional theory/Becke 3-parameter Lee-Yang and Parr (DFT/B3LYP) methods, we test the performance of the Pol, ZPol, and LPol-n (n = ds, dl, fs, fl) basis sets in the accurate description of the intensity dependence of the refractive index in the Ne atom, and the N2 and the CO molecules. Additionally, we test the aug-pc-n (n = 1, 2) basis sets of Jensen, and the SVPD, TZVPD, and QZVPD bases by Rappoport and Furche. Tests involve calculations of dynamic polarizabilities and frequency dependent second hyperpolarizabilities. The results are interpreted in terms of the medium constants entering the expressions for optically induced birefringences. In all achiral systems, the performance of the LPol-n sets is very good. Also the aug-pc-2 set yields promising results. Accurate CCSD results available in the literature allow us to select the best basis sets in order to carry out DFT/B3LYP calculations of medium constants in larger molecules. As applications, we show results for (R)-fluoro-oxirane and (R)-methyloxirane.

13. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

Science.gov (United States)

Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost

2009-11-10

Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys. Rev. B: Solid State, 2008, 77, 193110]. In this work, this approach is extended to Gaussian basis sets, leading to a stable and accurate procedure for evaluating Hartree-Fock exchange at the Γ-point. Furthermore, it has been found that standard hybrid functionals can be transformed into short-range functionals without loss of accuracy. The well-defined short-range nature of the truncated exchange operator can naturally be exploited in integral screening procedures and makes this approach interesting for both condensed phase and gas phase systems. The presented Hartree-Fock implementation is massively parallel and scales up to ten thousands of cores. This makes it feasible to perform highly accurate calculations on systems containing thousands of atoms or ten thousands of basis functions. The applicability of this scheme is demonstrated by calculating the cohesive energy of a LiH crystal close to the Hartree-Fock basis set limit and by performing an electronic structure calculation of a complete protein (rubredoxin) in solution with a large and flexible basis set.

14. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

Science.gov (United States)

Lee, Hee-Seung; Tuckerman, Mark E.

2007-04-01

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

15. A new selection method for high-dimensionial instrumental setting: application to the Growth Rate convergence hypothesis

CERN Document Server

Mougeot, Mathilde; Tribouley, Karine

2011-01-01

This paper investigates the problem of selecting variables in regression-type models for an "instrumental" setting. Our study is motivated by empirically verifying the conditional convergence hypothesis used in the economical literature concerning the growth rate. To avoid unnecessary discussion about the choice and the pertinence of instrumental variables, we embed the model in a very high dimensional setting. We propose a selection procedure with no optimization step called LOLA, for Learning Out of Leaders with Adaptation. LOLA is an auto-driven algorithm with two thresholding steps. The consistency of the procedure is proved under sparsity conditions and simulations are conducted to illustrate the practical good performances of LOLA. The behavior of the algorithm is studied when instrumental variables are artificially added without a priori significant connection to the model. Using our algorithm, we provide a solution for modeling the link between the growth rate and the initial level of the gross domest...

16. Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets.

Science.gov (United States)

Jacobsen, Ruth L; Johnson, Russell D; Irikura, Karl K; Kacker, Raghu N

2013-02-12

Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure methods is less well characterized. We compare the accuracy of harmonic and anharmonic predictions from Hartree-Fock, second-order perturbation, and density functional theories combined with 6-31G(d) and 6-31+G(d,p) basis sets. As expected, anharmonic frequencies are closer than harmonic frequencies to experimental fundamentals. However, common practice is to correct harmonic predictions using multiplicative scaling. The surprising conclusion is that scaled anharmonic calculations are no more accurate than scaled harmonic calculations for the basis sets we used. The data used are from the Computational Chemistry Comparison and Benchmark Database (CCCBDB), maintained by the National Institute of Standards and Technology, which includes more than 3939 independent vibrations for 358 molecules.

17. Structural Identification of Nonlinear Static System on Basis of Analysis Sector Sets

Directory of Open Access Journals (Sweden)

Nikolay Karabutov

2013-12-01

Full Text Available Methods of structural identification of static systems with a vector input and several nonlinearities in the conditions of uncertainty are considered. We consider inputs irregular. The concept of structural space is introduced. In this space special structures (virtual portraits are analyzed. The Holder condition is applied to construction of sector set, to which belongs a virtual portrait of system of identification. Criteria of decision-making on a class of nonlinear functions on the basis of the analysis of proximity of sector sets are described. Procedures of an estimation of structural parameters of two classes of nonlinearities are stated: power and a hysteresis.

18. Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

OpenAIRE

2012-01-01

We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, only uses two-center integrals, and has a theoretical scaling of order O(N^3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference planewaves cal...

19. Convergent variational calculation of positronium-hydrogen-atom scattering lengths

CERN Document Server

2001-01-01

We present a convergent variational basis-set calculational scheme for elastic scattering of positronium atom by hydrogen atom in S wave. Highly correlated trial functions with appropriate symmetry are needed for achieving convergence. We report convergent results for scattering lengths in atomic units for both singlet ($=3.49\\pm 0.20$) and triplet ($=2.46\\pm 0.10$) states.

20. Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: theory and applications to the benzene dimer.

Science.gov (United States)

Rocca, Dario

2014-05-14

A new ab initio approach is introduced to compute the correlation energy within the adiabatic connection fluctuation dissipation theorem in the random phase approximation. First, an optimally small basis set to represent the response functions is obtained by diagonalizing an approximate dielectric matrix containing the kinetic energy contribution only. Then, the Lanczos algorithm is used to compute the full dynamical dielectric matrix and the correlation energy. The convergence issues with respect to the number of empty states or the dimension of the basis set are avoided and the dynamical effects are easily kept into account. To demonstrate the accuracy and efficiency of this approach the binding curves for three different configurations of the benzene dimer are computed: T-shaped, sandwich, and slipped parallel.

1. Vibrational molecular quantum computing: basis set independence and theoretical realization of the Deutsch-Jozsa algorithm.

Science.gov (United States)

Tesch, Carmen M; de Vivie-Riedle, Regina

2004-12-22

The phase of quantum gates is one key issue for the implementation of quantum algorithms. In this paper we first investigate the phase evolution of global molecular quantum gates, which are realized by optimally shaped femtosecond laser pulses. The specific laser fields are calculated using the multitarget optimal control algorithm, our modification of the optimal control theory relevant for application in quantum computing. As qubit system we use vibrational modes of polyatomic molecules, here the two IR-active modes of acetylene. Exemplarily, we present our results for a Pi gate, which shows a strong dependence on the phase, leading to a significant decrease in quantum yield. To correct for this unwanted behavior we include pressure on the quantum phase in our multitarget approach. In addition the accuracy of these phase corrected global quantum gates is enhanced. Furthermore we could show that in our molecular approach phase corrected quantum gates and basis set independence are directly linked. Basis set independence is also another property highly required for the performance of quantum algorithms. By realizing the Deutsch-Jozsa algorithm in our two qubit molecular model system, we demonstrate the good performance of our phase corrected and basis set independent quantum gates.

2. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

Energy Technology Data Exchange (ETDEWEB)

Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

3. Convergence of Internal and External Structure for the California Child Q-set

Science.gov (United States)

Bimler, David; Kirkland, John; Fitzgerald, Hiram E.; Zucker, Robert A.

2010-01-01

The language of personality traits includes single-word trait descriptors, and longer phrases or sentences. Evidence has accumulated that abstract, semantic relationships among single words have the same underlying structure as the empirical relationships when words are applied to individuals. The present study examines whether these two kinds of structure are also isomorphic for longer trait descriptors. Empirical descriptions and judgements of semantic similarity were collected among the descriptors comprising the California Child Q-set, or CCQ, and analysed with multidimensional scaling. Canonical correlation showed the solutions to be closely related to one another, and to independent sets of ratings available for the CCQ items. Informants’ similarity judgements were not affected by the context in which they were made. The dominant dimensions of the solutions reproduce dimensions found previously for the single-word personality lexicon, indicating the two trait-descriptive languages to be closely parallel. PMID:20480712

4. Accelerating the convergence of replica exchange simulations using Gibbs sampling and adaptive temperature sets

CERN Document Server

Vogel, Thomas

2015-01-01

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. The method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.

5. Convergence of Multiple MAP3Ks on MKK3 Identifies a Set of Novel Stress MAPK Modules

KAUST Repository

Colcombet, Jean

2016-12-22

Since its first description in 1995 and functional characterization 12 years later, plant MKK3-type MAP2Ks have emerged as important integrators in plant signaling. Although they have received less attention than the canonical stress-activated mitogen-activated protein kinases (MAPKs), several recent publications shed light on their important roles in plant adaptation to environmental conditions. Nevertheless, the MKK3-related literature is complicated. This review summarizes the current knowledge and discrepancies on MKK3 MAPK modules in plants and highlights the singular role of MKK3 in green plants. In the light of the latest data, we hypothesize a general model that all clade-III MAP3Ks converge on MKK3 and C-group MAPKs, thereby defining a set of novel MAPK modules which are activated by stresses and internal signals through the transcriptional regulation of MAP3K genes.

6. Multiple data sets converge on a geologic structural model for Glass Buttes, Oregon geothermal prospect

Science.gov (United States)

Walsh, P.; Martini, B.; Lide, C.; Boschmann, D.; Dilles, J. H.; Meigs, A.

2010-12-01

Geologic field work is being combined with multiple remote sensing and geophysical tools to model fault structure at the Glass Buttes geothermal prospect in central Oregon. Glass Buttes are a Pliocene volcanic center that sits near the junction of the Abert Rim and Brothers Fault Zones. West-northwest-striking faults, which typify the Brothers Fault Zone, bound Glass Buttes. Individual faults and fault intersections are anticipated to provide permeability for utility scale geothermal development in central Oregon. Existing temperature data reveal a maximum of 90° C measured at 600 m, with ~160° C/km bottom hole temperature gradient. High temperature surface alteration, abundant WNW-oriented faulting, and reported drilling mud losses indicate likely commercial temperatures and fracture-controlled permeability at depth. LiDAR, hyperspectral mineral mapping, and field mapping constrain near-surface structure and volcanic contacts; aeromagnetic data constrain surface to intermediate (<1000 m) structure; and gravity data constrain deeper structure (surface-2000 m). Data sets agree reasonably well in some areas, although gravity data reflect a few deep-seated faults more than the densely faulted surface structure. On the east side of the prospect, these interpreted faults trend ENE, nearly perpendicular to observed surface structures. To the north of Glass Buttes, a curvilinear gravity high and topographic low indicate that Glass Buttes sits on the southern end of a previously unidentified buried caldera or graben. Interpretation of subsurface and gravity data do not uniquely distinguish between these alternative interpretations. Exploratory drilling will target intersections of surface faults with deeper gravity-defined features.

7. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

Science.gov (United States)

Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

2015-08-07

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

8. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Energy Technology Data Exchange (ETDEWEB)

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

2015-08-07

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

9. Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

CERN Document Server

Avery, John Scales; Avery, James Emil

2012-01-01

In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

10. Accurate dispersion interactions from standard density-functional theory methods with small basis sets.

Science.gov (United States)

Mackie, Iain D; Dilabio, Gino A

2010-06-21

B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 A of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g., mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene.

11. A two-dimensional volatility basis set – Part 3: Prognostic modeling and NOx dependence

Directory of Open Access Journals (Sweden)

W. K. Chuang

2015-06-01

Full Text Available When NOx is introduced to organic emissions, aerosol production is sometimes, but not always, reduced. Under certain conditions, these interactions will instead increase aerosol concentrations. We expanded the two-dimensional volatility basis set (2-D-VBS to include the effects of NOx on aerosol formation. This includes the formation of organonitrates, where the addition of a nitrate group contributes to a decrease of 2.5 orders of magnitude in volatility. With this refinement, we model outputs from experimental results, such as the atomic N : C ratio, organonitrate mass, and nitrate fragments in AMS measurements. We also discuss the mathematical methods underlying the implementation of the 2-D-VBS and provide the complete code in the Supplemental material. A developer version is available on Bitbucket, an online community repository.

12. Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

Science.gov (United States)

Rohmer, Jeremy

2016-04-01

Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

13. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets.

Science.gov (United States)

Hsu, Po Jen; Lai, S K; Rapallo, Arnaldo

2014-03-14

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

14. Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets

Science.gov (United States)

Drummond, N. D.; Trail, J. R.; Needs, R. J.

2016-10-01

We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z =1 ) to mercury (Z =80 ), with the exception of the 4 f elements (57 ≤Z ≤70 ). We demonstrate that ghost states are a potentially serious problem when plane-wave basis sets are used in density functional theory (DFT) orbital-generation calculations, but that this problem can be almost entirely eliminated by choosing the s channel to be local in the DFT calculation; the d channel can then be chosen to be local in subsequent QMC calculations, which generally leads to more accurate results. We investigate the achievable energy variance per electron with different levels of trial wave function and we determine appropriate plane-wave cutoff energies for DFT calculations for each pseudopotential. We demonstrate that the so-called "T-move" scheme in diffusion Monte Carlo is essential for many elements. We investigate the optimal choice of spherical integration rule for pseudopotential projectors in QMC calculations. The information reported here will prove crucial in the planning and execution of QMC projects involving beyond-first-row elements.

15. European air quality modelled by CAMx including the volatility basis set scheme

Directory of Open Access Journals (Sweden)

G. Ciarelli

2015-12-01

Full Text Available Four periods of EMEP (European Monitoring and Evaluation Programme intensive measurement campaigns (June 2006, January 2007, September–October 2008 and February–March 2009 were modelled using the regional air quality model CAMx with VBS (Volatility Basis Set approach for the first time in Europe within the framework of the EURODELTA-III model intercomparison exercise. More detailed analysis and sensitivity tests were performed for the period of February–March 2009 and June 2006 to investigate the uncertainties in emissions as well as to improve the modelling of organic aerosols (OA. Model performance for selected gas phase species and PM2.5 was evaluated using the European air quality database Airbase. Sulfur dioxide (SO2 and ozone (O3 were found to be overestimated for all the four periods with O3 having the largest mean bias during June 2006 and January–February 2007 periods (8.93 and 12.30 ppb mean biases, respectively. In contrast, nitrogen dioxide (NO2 and carbon monoxide (CO were found to be underestimated for all the four periods. CAMx reproduced both total concentrations and monthly variations of PM2.5 very well for all the four periods with average biases ranging from −2.13 to 1.04 μg m-3. Comparisons with AMS (Aerosol Mass Spectrometer measurements at different sites in Europe during February–March 2009, showed that in general the model over-predicts the inorganic aerosol fraction and under-predicts the organic one, such that the good agreement for PM2.5 is partly due to compensation of errors. The effect of the choice of volatility basis set scheme (VBS on OA was investigated as well. Two sensitivity tests with volatility distributions based on previous chamber and ambient measurements data were performed. For February–March 2009 the chamber-case reduced the total OA concentrations by about 43 % on average. On the other hand, a test based on ambient measurement data increased OA concentrations by about 47 % for the same

16. Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

Energy Technology Data Exchange (ETDEWEB)

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect to the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.

17. Entanglement Patterns in Mutually Unbiased Basis Sets for N Prime-state Particles

CERN Document Server

Lawrence, Jay

2011-01-01

A few simply-stated rules govern the entanglement patterns that can occur in mutually unbiased basis sets (MUBs), and constrain the combinations of such patterns that can coexist (ie, the stoichiometry) in full complements of p^N+1 MUBs. We consider Hilbert spaces of prime power dimension (as realized by systems of N prime-state particles, or qupits), where full complements are known to exist, and we assume only that MUBs are eigenbases of Pauli operators, without using a particular construction. The general rules include the following: 1) In any MUB, a particular qupit appears either in a pure state, or totally entangled, and 2) in any full MUB complement, each qupit is pure in p+1 bases (not necessarily the same ones), and totally entangled in the remaining p^N-p. It follows that the maximum number of product bases is p+1, and when this number is realized, all remaining p^N-p bases in the complement are characterized by the total entanglement of every qupit. This "standard distribution" is inescapable for t...

18. Periodic Point, Endpoint, and Convergence Theorems for Dissipative Set-Valued Dynamic Systems with Generalized Pseudodistances in Cone Uniform and Uniform Spaces

Directory of Open Access Journals (Sweden)

Kazimierz Włodarczyk

2010-01-01

Full Text Available In cone uniform and uniform spaces, we introduce the three kinds of dissipative set-valued dynamic systems with generalized pseudodistances and not necessarily lower semicontinuous entropies, we study the convergence of dynamic processes and generalized sequences of iterations of these dissipative dynamic systems, and we establish conditions guaranteeing the existence of periodic points and endpoints of these dissipative dynamic systems and the convergence to these periodic points and endpoints of dynamic processes and generalized sequences of iterations of these dissipative dynamic systems. The paper includes examples.

19. Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?

Sarvesh Kumar Pandey; Prasanta Das; Puspendu K Das; Elangannan Arunan; Sadasivam Manogaran

2015-06-01

It has been shown earlier1 that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating equivalent’ basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

20. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex

Energy Technology Data Exchange (ETDEWEB)

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

2015-05-28

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

1. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex.

Science.gov (United States)

Shirkov, Leonid; Makarewicz, Jan

2015-05-28

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning's basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

2. On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

Science.gov (United States)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

3. Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.

Science.gov (United States)

Bielecki, Jakub; Lipiec, Ewelina

2016-02-01

Raman spectroscopy (including surface enhanced Raman spectroscopy (SERS) and tip enhanced Raman spectroscopy (TERS)) is a highly promising experimental method for investigations of biomolecule damage induced by ionizing radiation. However, proper interpretation of changes in experimental spectra for complex systems is often difficult or impossible, thus Raman spectra calculations based on density functional theory (DFT) provide an invaluable tool as an additional layer of understanding of underlying processes. There are many works that address the problem of basis set dependence for energy and bond length consideration, nevertheless there is still lack of consistent research on basis set influence on Raman spectra intensities for biomolecules. This study fills this gap by investigating of the influence of basis set choice for the interpretation of Raman spectra of the thymine molecule calculated using the DFT/B3LYP framework and comparing these results with experimental spectra. Among 19 selected Pople's basis sets, the best agreement was achieved using 6-31[Formula: see text](d,p), 6-31[Formula: see text](d,p) and 6-11[Formula: see text]G(d,p) sets. Adding diffuse functions or polarized functions for small basis set or use of a medium or large basis set without diffuse or polarized functions is not sufficient to reproduce Raman intensities correctly. The introduction of the diffuse functions ([Formula: see text]) on hydrogen atoms is not necessary for gas phase calculations. This work serves as a benchmark for further research on the interaction of ionizing radiation with DNA molecules by means of ab initio calculations and Raman spectroscopy. Moreover, this work provides a set of new scaling factors for Raman spectra calculation in the framework of DFT/B3LYP method.

4. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

Energy Technology Data Exchange (ETDEWEB)

Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

2005-09-21

The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

5. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

Science.gov (United States)

Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

2015-06-01

The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF- and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN+, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

6. Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

Directory of Open Access Journals (Sweden)

CASTRO EUSTÁQUIO V. R. DE

2001-01-01

Full Text Available The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3 through Xe (Z=54. In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974, and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.

7. The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis sets.

Science.gov (United States)

Kollmar, Christian; Neese, Frank

2014-10-07

The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples.

8. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

Directory of Open Access Journals (Sweden)

B. N. Murphy

2011-08-01

Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

9. Accurate Non-adiabatic Quantum Dynamics from Pseudospectral Sampling of Time-dependent Gaussian Basis Sets

CERN Document Server

Heaps, Charles W

2016-01-01

Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schr\\"{o}dinger equation with $N$ Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from $\\mathcal{O}(N^2)$ to $\\mathcal{O}(N)$. By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems; the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-d...

10. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

Science.gov (United States)

Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

2013-09-26

We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

11. Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures.

Science.gov (United States)

2011-09-13

A variety of combinations of B-LYP-based double-hybrid density functional theory (DHDFT) procedures and basis sets have been examined. A general observation is that the optimal combination of exchange contributions is in the proximity of 30% Becke 1988 (B88) exchange and 70% Hartree-Fock (HF) exchange, while for the correlation contributions, the use of independently optimized spin-component-scaled Møller-Plesset second-order perturbation theory (SCS-MP2) parameters (MP2OS and MP2SS) is beneficial. The triple-ζ Dunning aug'-cc-pVTZ+d and Pople 6-311+G(3df,2p)+d basis sets are found to be cost-effective for DHDFT methods. As a result, we have formulated the DuT-D3 DHDFT procedure, which employs the aug'-cc-pVTZ+d basis set and includes 30% B88 and 70% HF exchange energies, 59% LYP, 47% MP2OS, and 36% MP2SS correlation energies, and a D3 dispersion correction with the parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.35. Likewise, the PoT-D3 DHDFT procedure was formulated with the 6-311+G(3df,2p)+d basis set and has 32% B88 and 68% HF exchange energies, 63% LYP, 46% MP2OS, and 27% MP2SS correlation energies, and the D3 parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.30. Testing using the large E3 set of 740 energies demonstrates the robustness of these methods. Further comparisons show that the performance of these methods, particularly DuT-D3, compares favorably with the previously reported DSD-B-LYP and DSD-B-LYP-D3 methods used in conjunction with quadruple-ζ aug'-pc3+d and aug'-def2-QZVP basis sets but at lower computational expense. The previously reported ωB97X-(LP)/6-311++G(3df,3pd) procedure also performs very well. Our findings highlight the cost-effectiveness of appropriate- and moderate-sized triple-ζ basis sets in the application of DHDFT procedures.

12. Set-Up on the Basis of Multiwire Proportional and Ionization Chambers for Radioactive Beam Experiments

CERN Document Server

Astabatyan, R A; Kavalov, R L; Kugler, A; Kuznetsov, I V; Kushniruk, V F; Lobastov, S P; Lukyanov, S M; Markaryan, E R; Maslov, V A; Mikhailov, L; Penionzhkevich, Yu E; Poroshin, N O; Skobelev, N K; Smirnov, V I; Sobolev, Yu G; Ugryumov, V Yu

2002-01-01

A large-aperture set-up designed for nuclear physics experiments on beams of radioactive nuclei is described. The set-up includes Multiwire Proportional Chamber (MWPC) for measuring the beam profile, MWPC for measuring reaction product angular distributions, a CsI(Tl)-crystal detector and a longitudinal drift ionization chamber for identifying scattered particles and measuring their energy. The results of tests of coordinate MWPCs, particle identification on photon and ion beams, and preliminary measurements of the elastic scattering and the charge exchange reaction of 170 MeV ^{6}He on a CH_{2} target are presented.

13. Rough set and radial basis function neural network based insulation data mining fault diagnosis for power transformer

Institute of Scientific and Technical Information of China (English)

DONG Li-xin; XIAO Deng-ming Xiao; LIU Yi-lu

2007-01-01

Rough set (RS) and radial basis function neural network (RBFNN) based insulation data mining fault diagnosis for power transformer is proposed. On the one hand rough set is used as front of RBFNN to simplify the input of RBFNN and mine the rules. The mined rules whose "confidence" and "support" is higher than requirement are used to offer fault diagnosis service for power transformer directly. On the other hand the mining samples corresponding to the mined rule, whose "confidence and support" is lower than requirement,are used to be training samples set of RBFNN and these samples are clustered by rough set. The center of each clustering set is used to be center of radial basis function, i.e. , as the hidden layer neuron. The RBFNN is structured with above base, which is used to diagnose the case that can not be diagnosed by mined simplified valuable rules based on rough set. The advantages and effectiveness of this method are verified by testing.

14. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set.

Science.gov (United States)

Bennie, Simon J; Stella, Martina; Miller, Thomas F; Manby, Frederick R

2015-07-14

Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O(N(0)) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in α-fluoroalkanes.

15. Core gene set as the basis of multilocus sequence analysis of the subclass Actinobacteridae.

Directory of Open Access Journals (Sweden)

Full Text Available Comparative genomic sequencing is shedding new light on bacterial identification, taxonomy and phylogeny. An in silico assessment of a core gene set necessary for cellular functioning was made to determine a consensus set of genes that would be useful for the identification, taxonomy and phylogeny of the species belonging to the subclass Actinobacteridae which contained two orders Actinomycetales and Bifidobacteriales. The subclass Actinobacteridae comprised about 85% of the actinobacteria families. The following recommended criteria were used to establish a comprehensive gene set; the gene should (i be long enough to contain phylogenetically useful information, (ii not be subject to horizontal gene transfer, (iii be a single copy (iv have at least two regions sufficiently conserved that allow the design of amplification and sequencing primers and (v predict whole-genome relationships. We applied these constraints to 50 different Actinobacteridae genomes and made 1,224 pairwise comparisons of the genome conserved regions and gene fragments obtained by using Sequence VARiability Analysis Program (SVARAP, which allow designing the primers. Following a comparative statistical modeling phase, 3 gene fragments were selected, ychF, rpoB, and secY with R2>0.85. Selected sets of broad range primers were tested from the 3 gene fragments and were demonstrated to be useful for amplification and sequencing of 25 species belonging to 9 genera of Actinobacteridae. The intraspecies similarities were 96.3-100% for ychF, 97.8-100% for rpoB and 96.9-100% for secY among 73 strains belonging to 15 species of the subclass Actinobacteridae compare to 99.4-100% for 16S rRNA. The phylogenetic topology obtained from the combined datasets ychF+rpoB+secY was globally similar to that inferred from the 16S rRNA but with higher confidence. It was concluded that multi-locus sequence analysis using core gene set might represent the first consensus and valid approach for

16. Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

CERN Document Server

Miceli, Giacomo; Pasquarello, Alfredo

2016-01-01

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.

17. Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects

CERN Document Server

Buimaga-Iarinca, Luiza

2014-01-01

We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and localized basis set calculations. We show that the value of the molecule surface binding energy depends on the interplay between the BSSE effect and the tendency of the exchange-correlation functionals to overestimate both the molecule-surface as well as the gold-gold distances within the relaxed systems. Consequently, we find that by using different types of LCAO basis sets or geometric models for the adsorption of the molecules on the surface, the binding energy can vary up to 100 %. A critical analysis of the physical parameters resulting from the calculations is presented for each exchange-correlation functional.

18. Performance of the Effective-characteristic-polynomial Pi2 Method for Diatomic Molecules: Basis-set Dependencies and Vibrational Levels

OpenAIRE

Homeier, H. H. H.; Neef, M. D.

2000-01-01

The performance of the recently introduced $\\Pi$2 method [1] is investigated for some diatomic molecules. For this end, ground state energies are calculated at the MP4 level for various basis sets of increasing size. With negligible extra effort, the $\\Pi$2, F4, and [2/2] estimators are obtained, together with information on the reliability of the basic perturbation series [1]. The results are compared to more expensive CCSD(T) results. Also, electronic energy hypersurfaces are calculated at ...

19. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

OpenAIRE

2012-01-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81 (11), 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices calculated using our method fall within 1-3...

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

Science.gov (United States)

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.

1. A new set of basis functions for the discrete geometric approach

Science.gov (United States)

Codecasa, Lorenzo; Specogna, Ruben; Trevisan, Francesco

2010-09-01

By exploiting the geometric structure behind Maxwell's equations, the so called discrete geometric approach allows to translate the physical laws of electromagnetism into discrete relations, involving circulations and fluxes associated with the geometric elements of a pair of interlocked grids: the primal grid and the dual grid. To form a finite dimensional system of equations, discrete counterparts of the constitutive relations must be introduced in addition. They are referred to as constitutive matrices which must comply with precise properties (symmetry, positive definiteness, consistency) in order to guarantee the stability and consistency of the overall finite dimensional system of equations. The aim of this work is to introduce a general and efficient set of vector functions associated with the edges and faces of a polyhedral primal grids or of a dual grid obtained from the barycentric subdivision of the boundary of the primal grid; these vector functions comply with precise specifications which allow to construct stable and consistent discrete constitutive equations for the discrete geometric approach in the framework of an energetic method.

2. Data set incongruence and correlated character evolution: An example of functional convergence in the hind-limbs of stifftail diving ducks

Science.gov (United States)

McCracken, K.G.; Harshman, J.; Mcclellan, D.A.; Afton, A.D.

1999-01-01

The unwitting inclusion of convergent characters in phylogenetic estimates poses a serious problem for efforts to recover phylogeny. Convergence is not inscrutable, however, particularly when one group of characters tracks phylogeny and another set tracks adaptive history. In such cases, convergent characters may be correlated with one or a few functional anatomical units and readily identifiable by using comparative methods. Stifftail ducks (Oxyurinae) offer one such opportunity to study correlated character evolution and function in the context of phylogenetic reconstruction. Morphological analyses place stifftail ducks as part of a large clade of diving ducks that includes the sea ducks (Mergini), Hymenolaimus, Merganetta, and Tachyeres, and possibly the pochards (Aythyini). Molecular analyses, on the other hand, place stifftails far from other diving ducks and suggest, moreover, that stifftails are polyphyletic. Mitochondrial cytochrome b gene sequences of eight stifftail species traditionally supposed to form a clade were compared with each other and with sequences from 50 other anseriform and galliform species. Stifftail ducks are not the sister group of sea ducks but lie outside the typical ducks (Anatinae). Of the four traditional stifftail genera, monophyly of Oxyura and its sister group relationship with Nomonyx are strongly supported. Heteronetta probably is the sister group of that clade, but support is weak. Biziura is not a true stifftail. Within Oxyura, Old World species (O. australis, O. leucocephala, O. mnccoa) appear to form a clade, with New World species (O. jamaicensis, O. vittata) branching basally. Incongruence between molecules and morphology is interpreted to be the result of adaptive specialization and functional convergence in the hind limbs of Biziura and true stifftails. When morphological characters are divided into classes, only hind-limb characters are significantly in conflict with the molecular tree. Likewise, null models of

3. Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

Science.gov (United States)

Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R

2014-12-18

We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.

4. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

KAUST Repository

Richard, Ryan M.

2016-01-05

© 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

5. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

DEFF Research Database (Denmark)

Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

2013-01-01

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results......, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected...

6. Resonances of a hydrogen atom in strong parallel electric and magnetic fields using B-spline basis sets

Institute of Scientific and Technical Information of China (English)

Zhang Yue-Xia; Meng Hui-Yan; Shi Ting-Yun

2008-01-01

The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and I/2 of a hydrogen atom in parallel electric and magnetic fields.The method can calculate the ground and higher excited resonances accurately and efficiently.The resonance parameters with accuracies of 10-9 - 10-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones.Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.

7. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Science.gov (United States)

Simon, Sílvia; Duran, Miquel

1997-08-01

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

8. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.

Science.gov (United States)

Tekarli, Sammer M; Drummond, Michael L; Williams, T Gavin; Cundari, Thomas R; Wilson, Angela K

2009-07-30

The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH, CuF, CuCl, ZnH, ZnO, ZnCl, and Zn(CH(3))(2). Of the functionals examined, the functionals that resulted in the smallest mean absolute deviation (MAD, in parentheses, kcal mol(-1)) from experiment were B97-1 (6.9), PBE1KCIS (8.1), TPSS1KCIS (9.6), B97-2 (9.7), and B98 (10.7). All five of these functionals include some degree of Hartree-Fock (HF) exchange. The impact of increasing the basis set from cc-pVTZ to cc-pVQZ was found to be slight for the generalized gradient approximation (GGA) and meta-GGA (MGGA) functionals studied, indicating basis set saturation at the triple-zeta level. By contrast, for most of the generalized gradient exchange (GGE), hybrid GGA (HGGA), and hybrid meta-GGA (HMGGA) functionals considered, improvements in the average MAD of 2-3 kcal mol(-1) were seen upon progressing to a quadruple-zeta level basis set. Overall, it was found that the functionals that include Hartree-Fock exchange performed best overall, but those with greater than 40% HF exchange exhibit significantly poor performance for the prediction of enthalpies of formation for 3d TM complexes. Carbonyl-containing complexes, a mainstay in organometallic TM chemistry, are demonstrated to be exceedingly difficult to describe accurately with all but 2 of the 44 functionals considered. The most accurate functional, for both CO-containing and CO-free compounds, is B97-1/cc-pVQZ, which is shown to be capable of yielding results within 1 kcal mol(-1) of high-level ab initio composite methodologies.

9. Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

Science.gov (United States)

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-01-06

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

10. On the Basis of the Elderly Care Settings%论老年监护设置依据

Institute of Scientific and Technical Information of China (English)

刘清生; 黄燕香

2016-01-01

老年监护设置不同于未成年人监护设置，设置依据是老年监护设置的前提条件，却为学界所忽视。对监护设置历史的追溯可以发现，监护设置依据自古包括智能和体能两因素，近现代国家民法中也多有体现。不同于未成年人体能和智能增长“从无到有”的过程，老年人因衰老而导致的体能与智能减损是一个“从有到无”的过程，年龄无法成为设置老年监护的直接依据。智能或体能减损致老年人无法“正常化”生活是老年监护设置的合理标准。%The academic research on elderly care is not based on the actual needs of the elderly individuals,which does not really deals with the issue of how to set elderly care. From the historical retrospective,we know that the system of guardianship settings is based on the factors of intelligent mental health and physical condition,stated in the laws of the modern countries. Because of the process of aging caused by physical and mental impairments,age can not be the basis of elderly guardianship basis. The weakening of mental and physical abilities should be the standards for elderly guardianship settings.

11. Explicitly correlated Gaussian basis set expansion approach for few-body systems with spin-orbit coupling

Science.gov (United States)

Guan, Qingze; Blume, Doerte

2016-05-01

The explicit correlated Gaussian (ECG) basis set expansion approach is a variational approach that has been used in various areas, including molecular, nuclear, atomic, and chemical physics. In the world of cold atoms, e.g., the ECG approach has been used to calculate the eigenenergies and eigenstates of few-body systems governed by Efimov physics. Since the first experimental realization of synthesized gauge fields, few-body systems with spin-orbit coupling have attracted a great deal of attention. Here, the ECG approach is customized to few-body systems with both short-range interactions and spin-orbit couplings. Benchmark tests and a performance analysis will be presented. Support by the NSF is gratefully acknowledged.

12. Many-body basis-set reduction applied to the two-dimensional t-Jz model

Science.gov (United States)

Riera, J.; Dagotto, E.

1993-06-01

A simple variation of the Lanczos method is discussed. The technique is based on a systematic reduction of the size of the Hilbert space of the model under consideration, and it has many similarities with the basis-set-reduction approach recently introduced by Wenzel and Wilson in the context of quantum chemistry. As an example, the two-dimensional t-Jz model of strongly correlated electrons is studied. Accurate results for the ground-state energy can be obtained on clusters of up to 50 sites, which are unreachable by conventional Lanczos approaches. In particular, the energy of one and two holes is analyzed as a function of Jz/t. In the bulk limit, the numerical results suggest that a finite coupling Jz/t]c~0.18 is necessary to induce binding'' of holes in the model.

13. Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods

CERN Document Server

2013-01-01

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code OCTOPUS, can reach a sustained performance of up to 90 GFlops for a single GPU, representing an important speed-up when compared to the CPU version of the code. Moreover, for some systems our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

14. Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

Science.gov (United States)

2013-10-01

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

15. Density functional theory analysis of Raman frequency modes of monoclinic zirconium oxide using Gaussian basis sets and isotopic substitution.

Science.gov (United States)

Daramola, Damilola A; Muthuvel, Madhivanan; Botte, Gerardine G

2010-07-29

Geometry and vibration properties for monoclinic zirconium oxide were studied using Gaussian basis sets and LDA, GGA, and B3LYP functionals. Bond angles, bond lengths, lattice parameters, and Raman frequencies were calculated and compared to experimental values. Bond angles and lengths were found to agree within experimental standard deviations. The B3LYP gave the best performance of all three functionals with a percent error of 1.35% for the lattice parameters while the average difference between experimental and calculated Raman frequency values was -3 cm(-1). The B3LYP functional was then used to assign the atomic vibrations causing each frequency mode using isotopic substitution of (93.40)Zr for (91.22)Zr and (18.00)O for (16.00)O. This resulted in seven modes assigned to the Zr atom, ten modes to the O atom, and one mode being a mixture of both.

16. Pros and Cons of Using the Informed Basis Set to Account for Hemodynamic Response Variability with Developmental Data.

Science.gov (United States)

Cignetti, Fabien; Salvia, Emilie; Anton, Jean-Luc; Grosbras, Marie-Hélène; Assaiante, Christine

2016-01-01

Conventional analysis of functional magnetic resonance imaging (fMRI) data using the general linear model (GLM) employs a neural model convolved with a canonical hemodynamic response function (HRF) peaking 5 s after stimulation. Incorporation of a further basis function, namely the canonical HRF temporal derivative, accounts for delays in the hemodynamic response to neural activity. A population that may benefit from this flexible approach is children whose hemodynamic response is not yet mature. Here, we examined the effects of using the set based on the canonical HRF plus its temporal derivative on both first- and second-level GLM analyses, through simulations and using developmental data (an fMRI dataset on proprioceptive mapping in children and adults). Simulations of delayed fMRI first-level data emphasized the benefit of carrying forward to the second-level a derivative boost that combines derivative and nonderivative beta estimates. In the experimental data, second-level analysis using a paired t-test showed increased mean amplitude estimate (i.e., increased group contrast mean) in several brain regions related to proprioceptive processing when using the derivative boost compared to using only the nonderivative term. This was true especially in children. However, carrying forward to the second-level the individual derivative boosts had adverse consequences on random-effects analysis that implemented one-sample t-test, yielding increased between-subject variance, thus affecting group-level statistic. Boosted data also presented a lower level of smoothness that had implication for the detection of group average activation. Imposing soft constraints on the derivative boost by limiting the time-to-peak range of the modeled response within a specified range (i.e., 4-6 s) mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data.

17. Pros and cons of using the informed basis set to account for hemodynamic response variability with developmental data

Directory of Open Access Journals (Sweden)

Fabien Cignetti

2016-07-01

Full Text Available Conventional analysis of functional magnetic resonance imaging (fMRI data using the general linear model (GLM employs a neural model convolved with a canonical hemodynamic response function (HRF peaking 5s after stimulation. Incorporation of a further basis function, namely the canonical HRF temporal derivative, accounts for delays in the hemodynamic response to neural activity. A population that may benefit from this flexible approach is children whose hemodynamic response is not yet mature. Here, we examined the effects of using the set based on the canonical HRF plus its temporal derivative on both first- and second-level GLM analyses, through simulations and using developmental data (an fMRI dataset on proprioceptive mapping in children and adults. Simulations of delayed fMRI first-level data emphasized the benefit of carrying forward to the second-level a derivative boost that combines derivative and nonderivative beta estimates. In the experimental data, second-level analysis using a paired t-test showed increased mean amplitude estimate (i.e., increased group contrast mean in several brain regions related to proprioceptive processing when using the derivative boost compared to using only the nonderivative term. This was true especially in children. However, carrying forward to the second-level the individual derivative boosts had adverse consequences on random-effects analysis that implemented one-sample t-test, yielding increased between-subject variance, thus affecting group-level statistic. Boosted data also presented a lower level of smoothness that had implication for the detection of group average activation. Imposing soft constraints on the derivative boost by limiting the time-to-peak range of the modelled response within a specified range (i.e., 4-6s mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data.

18. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

Science.gov (United States)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

19. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Science.gov (United States)

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

20. An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

Science.gov (United States)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

1. On the use of the Discrete Variable Representation Basis in Nuclear Physics

CERN Document Server

Bulgac, Aurel

2013-01-01

The discrete variable representation (DVR) basis is nearly optimal for numerically representing wave functions in nuclear physics: Suitable problems enjoy exponential convergence, yet the Hamiltonian remains sparse. We show that one can often use smaller basis sets than with the traditional harmonic oscillator basis, and still benefit from the simple analytic properties of the DVR basis which requires no overlap integrals, simply permit using various Jacobi coordinates, and admit straightforward analyses of the UV and IR convergence properties.

2. The role of large strike-slip faults in a convergent continental setting - first results from the Dzhungarian Fault in Eastern Kazakhstan

Science.gov (United States)

Grützner, Christoph; Campbell, Grace; Elliott, Austin; Walker, Richard; Abdrakhmatov, Kanatbek

2016-04-01

The Tien Shan and the Dzhungarian Ala-tau mountain ranges in Eastern Kazakhstan and China take up a significant portion of the total convergence between India and Eurasia, despite the fact that they are more than 1000 km away from the actual plate boundary. Shortening is accommodated by large thrust faults that strike more or less perpendicular to the convergence vector, and by a set of conjugate strike-slip faults. Some of these strike-slip faults are major features of several hundred kilometres length and have produced great historical earthquakes. In most cases, little is known about their slip-rates and earthquake history, and thus, about their role in the regional tectonic setting. This study deals with the NW-SE trending Dzhungarian Fault, a more than 350 km-long, right-lateral strike slip feature. It borders the Dzhungarian Ala-tau range and forms one edge of the so-called Dzhungarian Gate. The fault curves from a ~305° strike at its NW tip in Kazakhstan to a ~328° strike in China. No historical ruptures are known from the Kazakh part of the fault. A possible rupture in 1944 in the Chinese part remains discussed. We used remote sensing, Structure-from-Motion (SfM), differential GPS, field mapping, and Quaternary dating of offset geological markers in order to map the fault-related morphology and to measure the slip rate of the fault at several locations along strike. We also aimed to find out the age of the last surface rupturing earthquake and to determine earthquake recurrence intervals and magnitudes. We were further interested in the relation between horizontal and vertical motion along the fault and possible fault segmentation. Here we present first results from our 2015 survey. High-resolution digital elevation models of offset river terraces allowed us to determine the slip vector of the most recent earthquake. Preliminary dating results from abandoned fluvial terraces allow us to speculate on a late Holocene surface rupturing event. Morphological

3. Thermodynamics of forming water clusters at various temperatures and pressures by Gaussian-2, Gaussian-3, complete basis set-QB3, and complete basis set-APNO model chemistries; implications for atmospheric chemistry.

Science.gov (United States)

Dunn, Meghan E; Pokon, Emma K; Shields, George C

2004-03-03

The Gaussian-2, Gaussian-3, complete basis set- (CBS-) QB3, and CBS-APNO methods have been used to calculate Delta H degrees and Delta G degrees values for neutral clusters of water, (H(2)O)(n), where n = 2-6. The structures are similar to those determined from experiment and from previous high-level calculations. The thermodynamic calculations by the G2, G3, and CBS-APNO methods compare well against the estimated MP2(CBS) limit. The cyclic pentamer and hexamer structures release the most heat per hydrogen bond formed of any of the clusters. While the cage and prism forms of the hexamer are the lowest energy structures at very low temperatures, as temperature is increased the cyclic structure is favored. The free energies of cluster formation at different temperatures reveal interesting insights, the most striking being that the cyclic trimer, cyclic tetramer, and cyclic pentamer, like the dimer, should be detectable in the lower troposphere. We predict water dimer concentrations of 9 x 10(14) molecules/cm(3), water trimer concentrations of 2.6 x 10(12) molecules/cm(3), tetramer concentrations of approximately 5.8 x 10(11) molecules/cm(3), and pentamer concentrations of approximately 3.5 x 10(10) molecules/cm(3) in saturated air at 298 K. These results have important implications for understanding the gas-phase chemistry of the lower troposphere.

4. Predictions of Optical Excitations in Transition-Metal Complexes with Time Dependent-Density Functional Theory:  Influence of Basis Sets.

Science.gov (United States)

Petit, Laurence; Maldivi, Pascale; Adamo, Carlo

2005-09-01

The calculation of the absorption spectra of four families of transition-metal complexes (Ni(CO)4, MnO4(-), MF6 (M = Cr, Mo, W) and CpM(CO)2 (M = Rh, Ir)) has been undertaken to unravel the influence of basis sets onto excitation energies, oscillator strengths, and assignments. Three among the most common pseudopotentials, with the corresponding valence basis sets, and two all-electron basis sets have been used for the metal center description in the framework of the time dependent Density Functional Theory (TD-DFT). Our results show that this approach does not particularly depend on the basis set used on the metal atoms. Furthermore, the chosen functional PBE0 provides transitions in good agreement with experiments, and it provides an accuracy of about 0.3 eV, comparable to that of refined post-Hartree-Fock methods.

5. Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals

Directory of Open Access Journals (Sweden)

Claudio Amovilli

2016-02-01

Full Text Available In this work, we present a simple decomposition scheme of the Kohn-Sham optimized orbitals which is able to provide a reduced basis set, made of localized polycentric orbitals, specifically designed for Quantum Monte Carlo. The decomposition follows a standard Density functional theory (DFT calculation and is based on atomic connectivity and shell structure. The new orbitals are used to construct a compact correlated wave function of the Slater–Jastrow form which is optimized at the Variational Monte Carlo level and then used as the trial wave function for a final Diffusion Monte Carlo accurate energy calculation. We are able, in this way, to capture the basic information on the real system brought by the Kohn-Sham orbitals and use it for the calculation of the ground state energy within a strictly variational method. Here, we show test calculations performed on some small selected systems to assess the validity of the proposed approach in a molecular fragmentation, in the calculation of a barrier height of a chemical reaction and in the determination of intermolecular potentials. The final Diffusion Monte Carlo energies are in very good agreement with the best literature data within chemical accuracy.

6. Molecular structure, IR spectra, and chemical reactivity of cisplatin and transplatin: DFT studies, basis set effect and solvent effect.

Science.gov (United States)

Wang, Yang; Liu, Qingzhu; Qiu, Ling; Wang, Tengfei; Yuan, Haoliang; Lin, Jianguo; Luo, Shineng

2015-01-01

Three different density functional theory (DFT) methods were employed to study the molecular structures of cis-diamminedichloroplatinum(II) (CDDP) and trans-diamminedichloroplatinum(II) (TDDP). The basis set effect on the structure was also investigated. By comparing the optimized structures with the experimental data, a relatively more accurate method was chosen for further study of the IR spectra and other properties as well as the solvent effect. Nineteen characteristic vibrational bands of the title compounds were assigned and compared with available experimental data. The number of characteristic peaks for the asymmetric stretching and deformation vibrations of N-H can serve as a judgment for the isomer between CDDP and TDDP. Significant solvent effect was observed on the molecular structures and IR spectra. The reduced density gradient analysis was performed to study the intramolecular interactions of CDDP and TDDP, and the nature of changes in the structures caused by the solvent was illustrated. Several descriptors determined from the energies of frontier molecular orbitals (HOMO and LUMO) were applied to describe the chemical reactivity of the title compounds. The molecular electrostatic potential (MESP) surfaces showed that the amino groups were the most favorable sites that nucleophilic reagents tend to attack, and CDDP was easier to be attacked by nucleophilic reagents than TDDP.

7. Convergence of coupled cluster perturbation theory

CERN Document Server

Eriksen, Janus Juul; Matthews, Devin A; Jørgensen, Poul; Olsen, Jeppe

2016-01-01

The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between a parent and a target CC model is expanded in orders of the M{\\o}ller-Plesset (MP) fluctuation potential, is investigated for four prototypical closed-shell systems (Ne, singlet methylene, distorted HF, and the fluoride anion) in standard and augmented basis sets. In these investigations, energy corrections of the various series have been calculated to high orders and their convergence radii determined by probing for possible front- and back-door intruder states. In summary, we conclude how it is primarily the choice of target state, and not the choice of parent state, which ultimately governs the convergence behavior of a given series. For example, restricting the target state to, say, triple or quadruple excitations might remove intruders present in series that target the full configuration interaction (FCI) limit, such as th...

8. Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.

Science.gov (United States)

Boström, Jonas; Pitoňák, Michal; Aquilante, Francesco; Neogrády, Pavel; Pedersen, Thomas Bondo; Lindh, Roland

2012-06-12

We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. Phys.2006, 8, 1985-1993] of molecules at the Møller-Plesset and coupled cluster levels of supermolecular theory using density fitting (DF) to approximate all two-electron integrals. The error due to the DF approximation is analyzed for a range of auxiliary basis sets derived from Cholesky decomposition (CD) in conjunction with correlation consistent and atomic natural orbital valence basis sets. A Cholesky decomposition threshold of 10(-4)Eh for full molecular CD and its one-center approximation (1C-CD) generally yields errors below 0.03 kcal/mol, whereas 10(-3)Eh is sufficient to obtain the same level of accuracy or better with the atomic CD (aCD) and atomic compact CD (acCD) auxiliary basis sets. Comparing to commonly used predefined auxiliary basis sets, we find that while the aCD and acCD sets are larger by a factor of 2-4 with triple-ζ AO basis sets, they provide results 1-2 orders of magnitude more accurate.

9. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

Science.gov (United States)

Paschoal, Diego; Marcial, Bruna L; Lopes, Juliana Fedoce; De Almeida, Wagner B; Dos Santos, Hélio F

2012-11-05

In this article, we conducted an extensive ab initio study on the importance of the level of theory and the basis set for theoretical predictions of the structure and reactivity of cisplatin [cis-diamminedichloroplatinum(II) (cDDP)]. Initially, the role of the basis set for the Pt atom was assessed using 24 different basis sets, including three all-electron basis sets (ABS). In addition, a modified all-electron double zeta polarized basis set (mDZP) was proposed by adding a set of diffuse d functions onto the existing DZP basis set. The energy barrier and the rate constant for the first chloride/water exchange ligand process, namely, the aquation reaction, were taken as benchmarks for which reliable experimental data are available. At the B3LYP/mDZP/6-31+G(d) level (the first basis set is for Pt and the last set is for all of the light atoms), the energy barrier was 22.8 kcal mol(-1), which is in agreement with the average experimental value, 22.9 ± 0.4 kcal mol(-1). For the other accessible ABS (DZP and ADZP), the corresponding values were 15.4 and 24.5 kcal mol(-1), respectively. The ADZP and mDZP are notably similar, raising the importance of diffuse d functions for the prediction of the kinetic properties of cDDP. In this article, we also analyze the ligand basis set and the level of theory effects by considering 36 basis sets at distinct levels of theory, namely, Hartree-Fock, MP2, and several DFT functionals. From a survey of the data, we recommend the mPW1PW91/mDZP/6-31+G(d) or B3PW91/mDZP/6-31+G(d) levels to describe the structure and reactivity of cDDP and its small derivatives. Conversely, for large molecules containing a cisplatin motif (for example, the cDDP-DNA complex), the lower levels B3LYP/LANL2DZ/6-31+G(d) and B3LYP/SBKJC-VDZ/6-31+G(d) are suggested. At these levels of theory, the predicted energy barrier was 26.0 and 25.9 kcal mol(-1), respectively, which is only 13% higher than the actual value.

10. Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction.

Science.gov (United States)

Li, Ji-Lai; Mata, Ricardo A; Ryde, Ulf

2013-03-12

The oxygen-atom transfer reaction catalyzed by the mononuclear molybdenum enzyme dimethyl sulfoxide reductase (DMSOR) has attracted considerable attention through both experimental and theoretical studies. We show here that this reaction is more sensitive to details of quantum mechanical calculations than what has previously been appreciated. Basis sets of at least triple-ζ quality are needed to obtain qualitatively correct results. Dispersion has an appreciable effect on the reaction, in particular the binding of the substrate or the dissociation of the product (up to 34 kJ/mol). Polar and nonpolar solvation effects are also significant, especially if the enzyme can avoid cavitation effects by using a preformed active-site cavity. Relativistic effects are considerable (up to 22 kJ/mol), but they are reasonably well treated by a relativistic effective core potential. Various density-functional methods give widely different results for the activation and reaction energy (differences of over 100 kJ/mol), mainly reflecting the amount of exact exchange in the functional, owing to the oxidation of Mo from +IV to +VI. By calibration toward local CCSD(T0) calculations, we show that none of eight tested functionals (TPSS, BP86, BLYP, B97-D, TPSSH, B3LYP, PBE0, and BHLYP) give accurate energies for all states in the reaction. Instead, B3LYP gives the best activation barrier, whereas pure functionals give more accurate energies for the other states. Our best results indicate that the enzyme follows a two-step associative reaction mechanism with an overall activation enthalpy of 63 kJ/mol, which is in excellent agreement with the experimental results.

11. Early Cambrian granitoids of North Gondwana margin in the transition from a convergent setting to intra-continental rifting (Ossa-Morena Zone, SW Iberia)

Science.gov (United States)

Sánchez-García, T.; Pereira, M. F.; Bellido, F.; Chichorro, M.; Silva, J. B.; Valverde-Vaquero, P.; Pin, Ch.; Solá, A. R.

2014-07-01

Two distinct Cambrian magmatic pulses are recognized in the Ossa-Morena Zone (SW Iberia): an early rift-(ER) and a main rift-related event. This Cambrian magmatism is related to intra-continental rifting of North Gondwana that is thought to have culminated in the opening of the Rheic Ocean in Lower Ordovician times. New data of whole-rock geochemistry (19 samples), Sm-Nd-Sr isotopes (4 samples) and ID-TIMS U-Pb zircon geochronology (1 sample) of the Early Cambrian ER plutonic rocks of the Ossa-Morena Zone are presented in this contribution. The ER granitoids (Barreiros, Barquete, Calera, Salvatierra de los Barros and Tablada granitoid Massifs) are mostly peraluminous granites. The Sm-Nd isotopic data show moderate negative ɛNdt values ranging from -3.5 to +0.1 and TDM ages greatly in excess of emplacement ages. Most ER granitoids are crustal melts. However, a subset of samples shows a transitional anorogenic alkaline tendency, together with more primitive isotopic signatures, documenting the participation of lower crust or mantle-derived sources and suggesting a local transient advanced stage of rifting. The Barreiros granitoid is intrusive into the Ediacaran basement of the Ossa-Morena Zone (Série Negra succession) and has yielded a crystallization age of 524.7 ± 0.8 Ma consistent with other ages of ER magmatic pulse. This age: (1) constrains the age of the metamorphism developed in the Ediacaran back-arc basins before the intrusion of granites and (2) defines the time of the transition from the Ediacaran convergent setting to the Lower Cambrian intra-continental rifting in North Gondwana.

12. 42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Science.gov (United States)

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule...

13. Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials the atoms Ga-Kr and In-Xe

CERN Document Server

Martin, J M L; Martin, Jan M.L.; Sundermann, Andreas

2001-01-01

We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to h...

14. Weak* convergence of operator means

Energy Technology Data Exchange (ETDEWEB)

Romanov, Alexandr V [Moscow State Institute of Electronics and Mathematics (Technical University), Moscow (Russian Federation)

2011-12-31

For a linear operator U with ||U'n||{<=}const on a Banach space X we discuss conditions for the convergence of ergodic operator nets T{sub {alpha}} corresponding to the adjoint operator U* of U in the W*O-topology of the space EndX*. The accumulation points of all possible nets of this kind form a compact convex set L in EndX*, which is the kernel of the operator, where {Gamma}{sub 0}={l_brace}U{sub n}*, n{>=}0{r_brace}. It is proved that all ergodic nets T{sub {alpha}} weakly* converge if and only if the kernel L consists of a single element. In the case of X=C({Omega}) and the shift operator U generated by a continuous transformation {phi} of a metrizable compactum {Omega} we trace the relationships among the ergodic properties of U, the structure of the operator semigroups L, G and {Gamma}={Gamma}-bar{sub 0}, and the dynamical characteristics of the semi-cascade ({phi},{Omega}). In particular, if cardL=1, then a) for any {omega} element of {Omega} the closure of the trajectory {l_brace}{phi}{sup n}{omega}, n{>=}0{r_brace} contains precisely one minimal set m, and b) the restriction ({phi},m) is strictly ergodic. Condition a) implies the W*O-convergence of any ergodic sequence of operators T{sub n} element of EndX* under the additional assumption that the kernel of the enveloping semigroup E({phi},{Omega}) contains elements obtained from the 'basis' family of transformations {l_brace}{phi}{sup n}, n{>=}0{r_brace} of the compact set {Omega} by using some transfinite sequence of sequential passages to the limit.

15. Modeling organic aerosols in a megacity: comparison of simple and complex representations of the volatility basis set approach

Directory of Open Access Journals (Sweden)

M. Shrivastava

2011-07-01

Full Text Available The Weather Research and Forecasting model coupled with chemistry (WRF-Chem is modified to include a volatility basis set (VBS treatment of secondary organic aerosol formation. The VBS approach, coupled with SAPRC-99 gas-phase chemistry mechanism, is used to model gas-particle partitioning and multiple generations of gas-phase oxidation of organic vapors. In addition to the detailed 9-species VBS, a simplified mechanism using 2 volatility species (2-species VBS is developed and tested for similarity to the 9-species VBS in terms of both mass and oxygen-to-carbon ratios of organic aerosols in the atmosphere. WRF-Chem results are evaluated against field measurements of organic aerosols collected during the MILAGRO 2006 campaign in the vicinity of Mexico City. The simplified 2-species mechanism reduces the computational cost by a factor of 2 as compared to 9-species VBS. Both ground site and aircraft measurements suggest that the 9-species and 2-species VBS predictions of total organic aerosol mass as well as individual organic aerosol components including primary, secondary, and biomass burning are comparable in magnitude. In addition, oxygen-to-carbon ratio predictions from both approaches agree within 25 %, providing evidence that the 2-species VBS is well suited to represent the complex evolution of organic aerosols. Model sensitivity to amount of anthropogenic semi-volatile and intermediate volatility (S/IVOC precursor emissions is also examined by doubling the default emissions. Both the emission cases significantly under-predict primary organic aerosols in the city center and along aircraft flight transects. Secondary organic aerosols are predicted reasonably well along flight tracks surrounding the city, but are consistently over-predicted downwind of the city. Also, oxygen-to-carbon ratio predictions are significantly improved compared to prior studies by adding 15 % oxygen mass per generation of oxidation; however, all modeling cases

16. Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n

Science.gov (United States)

López Arvizu, Gregorio; Calaminici, Patrizia

2007-05-21

Density functional calculations have been performed for small nickel clusters, Ni(n), Ni(n) (+), and Ni(n)(-) (ntheory approach. Newly developed nickel all-electron basis sets optimized for generalized gradient approximation (GGA) as well as an all-electron basis set optimized for the local density approximation were employed. For both neutral and charged systems, several isomers and different multiplicities were studied in order to determine the lowest energy structures. A vibrational analysis was performed in order to characterize these isomers. Structural parameters, harmonic frequencies, binding energies, ionization potentials, and electron affinities are reported. This work shows that the employed GGA basis sets for the nickel atom are important for the correct prediction of the ground state structures of small nickel clusters and that the structural assignment of these systems can be performed, with a good resolution, over the ionization potential.

17. Two-electron reduced density matrices from the anti-Hermitian contracted Schrodinger equation: enhanced energies and properties with larger basis sets.

Science.gov (United States)

Mazziotti, David A

2007-05-14

Two-electron reduced density matrices (2-RDMs) have recently been directly determined from the solution of the anti-Hermitian contracted Schrodinger equation (ACSE) to obtain 95%-100% of the ground-state correlation energy of atoms and molecules, which significantly improves upon the accuracy of the contracted Schrodinger equation (CSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)]. Two subsets of the CSE, the ACSE and the contraction of the CSE onto the one-particle space, known as the 1,3-CSE, have two important properties: (i) dependence upon only the 3-RDM and (ii) inclusion of all second-order terms when the 3-RDM is reconstructed as only a first-order functional of the 2-RDM. The error in the 1,3-CSE has an important role as a stopping criterion in solving the ACSE for the 2-RDM. Using a computationally more efficient implementation of the ACSE, the author treats a variety of molecules, including H2O, NH3, HCN, and HO3-, in larger basis sets such as correlation-consistent polarized double- and triple-zeta. The ground-state energy of neon is also calculated in a polarized quadruple-zeta basis set with extrapolation to the complete basis-set limit, and the equilibrium bond length and harmonic frequency of N2 are computed with comparison to experimental values. The author observes that increasing the basis set enhances the ability of the ACSE to capture correlation effects in ground-state energies and properties. In the triple-zeta basis set, for example, the ACSE yields energies and properties that are closer in accuracy to coupled cluster with single, double, and triple excitations than to coupled cluster with single and double excitations. In all basis sets, the computed 2-RDMs very closely satisfy known N-representability conditions.

18. Response to "Comment on 'Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set'" [J. Chem. Phys. 140, 177103 (2014)].

Science.gov (United States)

Reuter, Matthew G; Harrison, Robert J

2014-05-01

The thesis of Brandbyge's comment [J. Chem. Phys. 140, 177103 (2014)] is that our operator decoupling condition is immaterial to transport theories, and it appeals to discussions of nonorthogonal basis sets in transport calculations in its arguments. We maintain that the operator condition is to be preferred over the usual matrix conditions and subsequently detail problems in the existing approaches. From this operator perspective, we conclude that nonorthogonal projectors cannot be used and that the projectors must be selected to satisfy the operator decoupling condition. Because these conclusions pertain to operators, the choice of basis set is not germane.

19. A study of H+H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets.

Science.gov (United States)

Al-Saidi, W A; Krakauer, Henry; Zhang, Shiwei

2007-05-21

The authors present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and benchmark different aspects of the new phaseless AF QMC method. They include the transition state of H+H(2) near the equilibrium geometry and in the van der Walls limit, as well as the H(2)O, OH, and H(2)O(2) molecules. Most of these systems present significant challenges for traditional independent-particle electronic structure approaches, and many also have exact results available. The phaseless AF QMC method is used either with a plane wave basis with pseudopotentials or with all-electron Gaussian basis sets. For some systems, calculations are done with both to compare and characterize the performance of AF QMC under different basis sets and different Hubbard-Stratonovich decompositions. Excellent results are obtained using as input single Slater determinant wave functions taken from independent-particle calculations. Comparisons of the Gaussian based AF QMC results with exact full configuration interaction show that the errors from controlling the phase problem with the phaseless approximation are small. At the large basis-size limit, the AF QMC results using both types of basis sets are in good agreement with each other and with experimental values.

20. Hartree-Fock-Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n-STOs

Institute of Scientific and Technical Information of China (English)

G(U)M(U)(S), Sedat; (O)ZDO(G)AN, Telhat

2004-01-01

Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of Slater type orbitals (STOs) with integer and noninteger principal quantum numbers (integer n-STOs and noninteger n-STOs). The obtained total energies for these atoms using minimal basis sets of integer n-STOs are in good agreement with those in the previous literature. On the other hand, for the case of minimal basis sets of noninteger n-STOs, although the calculated total energies of these atoms agree well with the results in literature, some striking results have been obtained for atoms Ar and Kr. Our computational results for the energies of atoms Ar and Kr are slightly better than those in literature, by amount of 0.00222 and 0.000054 a.u., respectively. The improvement in the energies of atoms Ar and Kr may result from the efficient calculations of one-center two-electron integrals over noninteger n-STOs. For some atomic ions in their ground state,HFR calculations have been carried out using minimal basis sets of noninteger n-STOs. The obtained total energies for these atomic ions are substantially lower than those available in literature.

1. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

DEFF Research Database (Denmark)

2014-01-01

In a recent paper Reuter and Harrison [J. Chem. Phys.139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current...

2. On the Fuzzy Convergence

Directory of Open Access Journals (Sweden)

Abdul Hameed Q. A. Al-Tai

2011-01-01

Full Text Available The aim of this paper is to introduce and study the fuzzy neighborhood, the limit fuzzy number, the convergent fuzzy sequence, the bounded fuzzy sequence, and the Cauchy fuzzy sequence on the base which is adopted by Abdul Hameed (every real number r is replaced by a fuzzy number r¯ (either triangular fuzzy number or singleton fuzzy set (fuzzy point. And then, we will consider that some results respect effect of the upper sequence on the convergent fuzzy sequence, the bounded fuzzy sequence, and the Cauchy fuzzy sequence.

3. Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second-Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set.

Science.gov (United States)

2012-12-06

Second-order Møller-Plesset perturbation theory (MP2) treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter, superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intramolecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a fraction of MP2/CBS computational cost.

4. Converging towards the future

Energy Technology Data Exchange (ETDEWEB)

Gale, R. W.

1997-05-01

The likelihood of convergence in the electric power industry in Canada and the United Sates was examined, and the impact of such a development with respect to electricity and natural gas was explored. Based on developments to date, convergence between gas and electric utilities was considered an inevitable step towards the ultimate consolidation of the energy industry as a whole. Characteristics shared by gas and electric utilities were described, and likely developments leading to convergence of the two industries were reviewed. According to this author the competition between the opposing utilities will lead to price wars, loss leaders and other marketing strategies. Prices will be set by supply and demand principles. While users will be able to select customized, money-saving energy solutions, for suppliers, the new utility market will be a Darwinian battle royale, where only the most viable will survive. The end result will be a larger market dominated by a few super players.

5. Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6.

Science.gov (United States)

Howard, J Coleman; Tschumper, Gregory S

2015-05-12

A series of (H2O)n clusters ranging from the dimer to the hexamer have been characterized with the CCSD(T) and the 2-body:Many-body CCSD(T):MP2 methods near the complete basis set (CBS) limit to generate benchmark-quality optimized structures and harmonic vibrational frequencies for these important systems. Quadruple-ζ correlation-consistent basis sets that augment the O atoms with diffuse functions have been employed in the analytic computation of harmonic vibrational frequencies for the global minima of the dimer, trimer, tetramer, and pentamer as well as the ring, book, cage, and prism isomers of the hexamer. Prior calibration [J. Chem. Phys. 2013, 139, 184113 and J. Chem. Theory Comput. 2014, 10, 5426] suggests that harmonic frequencies computed with this approach will lie within a few cm(-1) of the canonical CCSD(T) CBS limit. These data are used as reference values to gauge the performance of harmonic frequencies obtained with other ab initio methods (e.g., LCCSD(T) and MP2) and water potentials (e.g., TTM3-F and WHBB). This comparison reveals that it is far more challenging to converge harmonic vibrational frequencies for the bound OH stretching modes in these (H2O)n clusters to the CCSD(T) CBS limit than the free OH stretches, the n intramonomer HOH bending modes and even the 6n - 6 intermonomer modes. Deviations associated with the bound OH stretching harmonic frequencies increase rapidly with the size of the cluster for all methods and potentials examined, as do the corresponding frequency shifts relative to the monomer OH stretches.

6. Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

Science.gov (United States)

Sure, Rebecca; Brandenburg, Jan Gerit; Grimme, Stefan

2016-04-01

In quantum chemical computations the combination of Hartree-Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double-zeta quality is still widely used, for example, in the popular B3LYP/6-31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean-field methods.

7. Periodic local Møller-Plesset second order perturbation theory method applied to molecular crystals: study of solid NH3 and CO2 using extended basis sets.

Science.gov (United States)

Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Civalleri, Bartolomeo

2010-04-07

We have calculated the equilibrium geometry, formation energy, and bulk modulus of two molecular bulk crystals, NH(3) and CO(2), at the periodic post-Hartree-Fock correlated level. The dependence of the results on the basis set has been analyzed, by employing basis sets up to aug-cc-pVQZ quality. In the calculations, we used the periodic local Møller-Plesset second order perturbation theory (LMP2), implemented in the CRYSCOR program. Multipolar expansion techniques, as well as density fitting, are employed in this code to reduce the number of and to factorize the required electron repulsion integrals; as a consequence of that, the computational cost for the correlation part of the calculations is comparable to that of the Hartree-Fock. Auxiliary calculations performed on molecular dimers are also reported to verify the accuracy of the LMP2 approach and of the basis sets used. Furthermore, the effect of spin-component scaling has been investigated for the two crystals. One intention of the present paper is also to lay out and specify the computational setup, which is generally applicable for accurate CRYSCOR calculations on molecular crystals.

8. Modified Motor Vehicles Travel Speed Models on the Basis of Curb Parking Setting under Mixed Traffic Flow

Directory of Open Access Journals (Sweden)

Zhenyu Mei

2012-01-01

Full Text Available The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused by the curb parking types. The other one is the Time impact, which results from the driver maneuvering in or out of parking space. In this paper, based on the empirical data collected from six typical urban streets in Nanjing, China, two models have been proposed to describe these phenomena for one-way traffic and two-way traffic, respectively. An intensive experiment has been conducted in order to calibrate and validate these proposed models, by taking into account the complexity of the model parameters. We also provide guidelines in terms of how to cluster and calculate those models' parameters. Results from these models demonstrated promising performance of modeling motor vehicles' speed for mixed traffic flow under the influence of curb parking.

9. Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model.

Science.gov (United States)

Legler, C R; Brown, N R; Dunbar, R A; Harness, M D; Nguyen, K; Oyewole, O; Collier, W B

2015-06-15

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

10. Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.

Science.gov (United States)

Kashinski, D O; Chase, G M; Nelson, R G; Di Nallo, O E; Scales, A N; VanderLey, D L; Byrd, E F C

2017-03-23

We propose new approximate global multiplicative scaling factors for the DFT calculation of ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard correlation consistent cc-pVxZ and aug-cc-pVxZ (x = D, T, and Q), 6-311G split valence family, Sadlej and Sapporo polarized triple-ζ basis sets. Results for B3LYP, CAM-B3LYP, B3PW91, PBE, and PBE0 functionals with these basis sets are also reported. A total of 99 harmonic frequencies were calculated for 26 gas-phase organic and nonorganic molecules typically found in detonated solid propellant residue. Our proposed approximate multiplicative scaling factors are determined using a least-squares approach comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors is made to verify method reliability and the applicability of our molecular test set.

11. Convergence of barycentric coordinates to barycentric kernels

KAUST Repository

Kosinka, Jiří

2016-02-12

We investigate the close correspondence between barycentric coordinates and barycentric kernels from the point of view of the limit process when finer and finer polygons converge to a smooth convex domain. We show that any barycentric kernel is the limit of a set of barycentric coordinates and prove that the convergence rate is quadratic. Our convergence analysis extends naturally to barycentric interpolants and mappings induced by barycentric coordinates and kernels. We verify our theoretical convergence results numerically on several examples.

12. Increasing dominance of IT in ICT convergence

DEFF Research Database (Denmark)

The aim of the paper is to examine the increasing dominance of IT companies in the converging ICT industry and, on the basis of this development, to contribute to extending the theoretical understanding of market and industry convergence in the ICT area.......The aim of the paper is to examine the increasing dominance of IT companies in the converging ICT industry and, on the basis of this development, to contribute to extending the theoretical understanding of market and industry convergence in the ICT area....

13. The calculation of active Raman modes of -quartz crystal via density functional theory based on B3LYP Hamiltonian in 6–311+G(2d) basis set

M Talebian; E Talebian; A Abdi

2012-05-01

We obtained an approximation of the force ﬁeld of -quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.

14. A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

CERN Document Server

Rangel, Tonatiuh; Genovese, Luigi; Torrent, Marc

2016-01-01

We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method.

15. An Improved Evolvable Oscillator and Basis Function Set for Control of an Insect-Scale Flapping-Wing Micro Air Vehicle

Institute of Scientific and Technical Information of China (English)

John C.Gallagher; Michael W.Oppenheimer

2012-01-01

This paper introduces an improved evolvable and adaptive hardware oscillator design capable of supporting adaptation intended to restore control precision in damaged or imperfectly manufactured insect-scale flapping-wing micro air vehicles.It will also present preliminary experimental results demonstrating that previously used basis function sets may have been too large and that significantly improved learning times may be achieved by judiciously culling the oscillator search space.The paper will conclude with a discussion of the application of this adaptive,evolvable oscillator to full vehicle control as well as the consideration of longer term goals and requirements.

16. A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

Science.gov (United States)

Rangel, T.; Caliste, D.; Genovese, L.; Torrent, M.

2016-11-01

We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order- N simulations within a PAW method.

17. Gas-phase and Ar-matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions.

Science.gov (United States)

Fábri, Csaba; Szidarovszky, Tamás; Magyarfalvi, Gábor; Tarczay, György

2011-05-12

Scaling factors for Pulay's scaled quantum mechanical (SQM) scheme have been determined for four different widely used DFT functionals (PBE, B3LYP, B3PW91, and M06-2X) and for two basis sets (6-31++G** and aug-cc-pVTZ) by fitting computed results to 347 fundamental experimental vibrational frequencies of 33 molecules. Measurements in the gas phase and in solid argon matrices were used independently in the fitting procedure in order to provide a simple method of estimating matrix shifts. The accuracy of the new scaling factors is demonstrated on test molecules including hydrogen-bonded systems and molecules containing chlorine and sulfur atoms.

18. Full CI Benchmark Potentials for the 6e^- System Li_2 with a CBS Extrapolation from aug-cc-pCV5Z and aug-cc-pCV6Z Basis Sets Using Fciqmc and Dmrg

Science.gov (United States)

Dattani, Nikesh S.; Sharma, Sandeep; Alavi, Ali

2016-06-01

excitations. CCSDTQPH calculations have never yet been reported for anything larger than a DZ basis set, and deterministic FCI calculations for 6e^- have not exceeded the level of TZ basis sets. With FCIQMC and DMRG we are able to calculate the potential with all levels of excitation included, and the hardware requirements for an aug-cc-pCV6Z basis set are modest. Energies for aug-cc-pCVQZ have already converged to the full CI limit within 0.3 cm-1, and 6Z potentials are underway.

19. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

Science.gov (United States)

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2013-10-08

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets.

20. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

Energy Technology Data Exchange (ETDEWEB)

Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

2008-06-01

The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

1. Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-06-01

The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

2. Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-12-01

The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

3. Microstructure Modeling in Integrated Computational Materials Engineering (ICME) Settings: Can HDF5 Provide the Basis for an Emerging Standard for Describing Microstructures?

Science.gov (United States)

Schmitz, G. J.

2016-01-01

The importance of microstructure simulation in integrated computational materials engineering settings in relation to the added value provided for macroscopic process simulation, as well as the contribution this kind of simulation can make in predicting material properties, are discussed. The roles of microstructure simulation in integrating scales ranging from component/process scales down to atomistic scales, and also in integrating experimental and virtual worlds, are highlighted. The hierarchical data format (HDF5) as a basis for enhancing the interoperability of the heterogeneous range of simulation tools and experimental datasets in the area of computational materials engineering is discussed. Several ongoing developments indicate that HDF5 might evolve into a de facto standard for digital microstructure representation of all length scales.

4. Relativistic calculations of charge transfer probabilities in U92+ - U91+(1s) collisions using the basis set of cubic Hermite splines

CERN Document Server

Maltsev, I A; Tupitsyn, I I; Shabaev, V M; Kozhedub, Y S; Plunien, G; Stoehlker, Th

2013-01-01

A new approach for solving the time-dependent two-center Dirac equation is presented. The method is based on using the finite basis set of cubic Hermite splines on a two-dimensional lattice. The Dirac equation is treated in rotating reference frame. The collision of U92+ (as a projectile) and U91+ (as a target) is considered at energy E_lab=6 MeV/u. The charge transfer probabilities are calculated for different values of the impact parameter. The obtained results are compared with the previous calculations [I. I. Tupitsyn et al., Phys. Rev. A 82, 042701 (2010)], where a method based on atomic-like Dirac-Sturm orbitals was employed. This work can provide a new tool for investigation of quantum electrodynamics effects in heavy-ion collisions near the supercritical regime.

5. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

Science.gov (United States)

Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

2008-12-01

A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

6. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

Science.gov (United States)

Thorvaldsen, Andreas J; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

2008-12-07

A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

7. Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution.

Science.gov (United States)

Peverati, Roberto; Baldridge, Kim K

2009-10-13

The implementation, optimization, and performance of DFT-D, including the effects of solvation, has been tested on applications of polar processes in solution, where dispersion and hydrogen bonding is known to be involved. Solvent effects are included using our ab initio continuum solvation strategy, COSab, a conductor-like continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS. Structure and properties are investigated across various functionals to evaluate their ability to properly model dispersion and solvation effects. The commonly used S22 set with accurate interaction energies of organic complexes has been used for parametrization studies of dispersion parameters and relevant solvation parameters. Dunning's correlation consistent basis sets, cc-pVnZ (n = D, T), are used in the optimization, together with the Grimme B97-D exchange-correlation functional. Both water (ε = 78.4) and ether (ε = 4.33) environments are considered. Optimized semiempirical dispersion correction parameters and solvent extent radii are proposed for several functionals. We find that special parametrization of the semiempirical dispersion correction when used together in the DFT-D/COSab approach is not necessary. The global performance is quite acceptable in terms of chemical accuracy and suggests that this approach is a reliable as well as economical method for evaluation of solvent effects in systems with dispersive interactions. The resulting theory is applied to a group of push-pull pyrrole systems to illustrate the effects of donor/acceptor and solvation on their conformational and energetic properties.

8. Convergent evolution of chromatin modification by structurally distinct enzymes: comparative enzymology of histone H3 Lys²⁷ methylation by human polycomb repressive complex 2 and vSET.

Science.gov (United States)

Swalm, Brooke M; Hallenbeck, Kenneth K; Majer, Christina R; Jin, Lei; Scott, Margaret Porter; Moyer, Mikel P; Copeland, Robert A; Wigle, Tim J

2013-07-15

H3K27 (histone H3 Lys27) methylation is an important epigenetic modification that regulates gene transcription. In humans, EZH (enhancer of zeste homologue) 1 and EZH2 are the only enzymes capable of catalysing methylation of H3K27. There is great interest in understanding structure-function relationships for EZH2, as genetic alterations in this enzyme are thought to play a causal role in a number of human cancers. EZH2 is challenging to study because it is only active in the context of the multi-subunit PRC2 (polycomb repressive complex 2). vSET is a viral lysine methyltransferase that represents the smallest protein unit capable of catalysing H3K27 methylation. The crystal structure of this minimal catalytic protein has been solved and researchers have suggested that vSET might prove useful as an EZH2 surrogate for the development of active site-directed inhibitors. To test this proposition, we conducted comparative enzymatic analysis of human EZH2 and vSET and report that, although both enzymes share similar preferences for methylation of H3K27, they diverge in terms of their permissiveness for catalysing methylation of alternative histone lysine sites, their relative preferences for utilization of multimeric macromolecular substrates, their active site primary sequences and, most importantly, their sensitivity to inhibition by drug-like small molecules. The cumulative data led us to suggest that EZH2 and vSET have very distinct active site structures, despite the commonality of the reaction catalysed by the two enzymes. Hence, the EZH2 and vSET pair of enzymes represent an example of convergent evolution in which distinct structural solutions have developed to solve a common catalytic need.

9. Measure theory of statistical convergence

Institute of Scientific and Technical Information of China (English)

CHENG LiXin; LIN GuoChen; LAN YongYi; LIU Hui

2008-01-01

The question of establishing measure theory for statistical convergence has been moving closer to center stage, since a kind of reasonable theory is not only fundamental for unifying various kinds of statistical convergence, but also a bridge linking the studies of statistical convergence across measure theory, integration theory, probability and statistics. For this reason, this paper, in terms of subdifferential, first shows a representation theorem for all finitely additive probability measures defined on the σ-algebra of all subsets of N, and proves that every such measure can be uniquely decomposed into a convex combination of a countably additive probability measure and a statistical measure (i.e. a finitely additive probability measure μ with μ(k) = 0 for all singletons {k}). This paper also shows that classical statistical measures have many nice properties, such as: The set of all such measures endowed with the topology of point-wise convergence on forms a compact convex Hausdorff space; every classical statistical measure is of continuity type (hence, atomless), and every specific class of statistical measures fits a complementation minimax rule for every subset in N. Finally, this paper shows that every kind of statistical convergence can be unified in convergence of statistical measures.

10. Measure theory of statistical convergence

Institute of Scientific and Technical Information of China (English)

2008-01-01

The question of establishing measure theory for statistical convergence has been moving closer to center stage, since a kind of reasonable theory is not only fundamental for unifying various kinds of statistical convergence, but also a bridge linking the studies of statistical convergence across measure theory, integration theory, probability and statistics. For this reason, this paper, in terms of subdifferential, first shows a representation theorem for all finitely additive probability measures defined on the σ-algebra A of all subsets of N, and proves that every such measure can be uniquely decomposed into a convex combination of a countably additive probability measure and a statistical measure (i.e. a finitely additive probability measure μ with μ(k) = 0 for all singletons {k}). This paper also shows that classical statistical measures have many nice properties, such as: The set S of all such measures endowed with the topology of point-wise convergence on A forms a compact convex Hausdorff space; every classical statistical measure is of continuity type (hence, atomless), and every specific class of statistical measures fits a complementation minimax rule for every subset in N. Finally, this paper shows that every kind of statistical convergence can be unified in convergence of statistical measures.

11. Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions.

Science.gov (United States)

Goldfeld, Dahlia A; Bochevarov, Arteum D; Friesner, Richard A

2008-12-07

This paper is a logical continuation of the 22 parameter, localized orbital correction (LOC) methodology that we developed in previous papers [R. A. Friesner et al., J. Chem. Phys. 125, 124107 (2006); E. H. Knoll and R. A. Friesner, J. Phys. Chem. B 110, 18787 (2006).] This methodology allows one to redress systematic density functional theory (DFT) errors, rooted in DFT's inherent inability to accurately describe nondynamical correlation. Variants of the LOC scheme, in conjunction with B3LYP (denoted as B3LYP-LOC), were previously applied to enthalpies of formation, ionization potentials, and electron affinities and showed impressive reduction in the errors. In this paper, we demonstrate for the first time that the B3LYP-LOC scheme is robust across different basis sets [6-31G( *), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ] and reaction types (atomization reactions and molecular reactions). For example, for a test set of 70 molecular reactions, the LOC scheme reduces their mean unsigned error from 4.7 kcal/mol [obtained with B3LYP/6-311++G(3df,3pd)] to 0.8 kcal/mol. We also verified whether the LOC methodology would be equally successful if applied to the promising M05-2X functional. We conclude that although M05-2X produces better reaction enthalpies than B3LYP, the LOC scheme does not combine nearly as successfully with M05-2X than with B3LYP. A brief analysis of another functional, M06-2X, reveals that it is more accurate than M05-2X but its combination with LOC still cannot compete in accuracy with B3LYP-LOC. Indeed, B3LYP-LOC remains the best method of computing reaction enthalpies.

12. Modelling of organic aerosols over Europe (2002–2007 using a volatility basis set (VBS framework with application of different assumptions regarding the formation of secondary organic aerosol

Directory of Open Access Journals (Sweden)

D. Simpson

2012-02-01

Full Text Available A new organic aerosol (OA module has been implemented into the EMEP chemical transport model. Four different volatility basis set (VBS schemes have been tested in long-term simulations for Europe, covering the six years 2002–2007. Different assumptions regarding partitioning of primary OA (POA and aging of POA and secondary OA (SOA, have been explored. Model results are compared to filter measurements, AMS-data and source-apportionment studies, as well as to other model studies. The present study indicates that many different sources contribute significantly to OA in Europe. Fossil POA and oxidised POA, biogenic and anthropogenic SOA (BSOA and ASOA, residential burning of biomass fuels and wildfire emissions may all contribute more than 10% each over substantial parts of Europe. Simple VBS based OA models can give reasonably good results for summer OA but more observational studies are needed to constrain the VBS parameterisations and to help improve emission inventories. The volatility distribution of primary emissions is an important issue for further work. This study shows smaller contributions from BSOA to OA in Europe than earlier work, but relatively greater ASOA. BVOC emissions are highly uncertain and need further validation. We can not reproduce winter levels of OA in Europe, and there are many indications that the present emission inventories substantially underestimate emissions from residential wood burning in large parts of Europe.

13. The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions:  A Test Study on the Neon Dimer.

Science.gov (United States)

Monari, Antonio; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Angeli, Celestino; Ben Amor, Nadia; Borini, Stefano; Maynau, Daniel; Rossi, Elda

2007-03-01

The dispersion interactions of the Ne2 dimer were studied using both the long-range perturbative and supramolecular approaches:  for the long-range approach, full CI or string-truncated CI methods were used, while for the supramolecular treatments, the energy curves were computed by using configuration interaction with single and double excitation (CISD), coupled cluster with single and double excitation, and coupled-cluster with single and double (and perturbative) triple excitations. From the interatomic potential-energy curves obtained by the supramolecular approach, the C6 and C8 dispersion coefficients were computed via an interpolation scheme, and they were compared with the corresponding values obtained within the long-range perturbative treatment. We found that the lack of size consistency of the CISD approach makes this method completely useless to compute dispersion coefficients even when the effect of the basis-set superposition error on the dimer curves is considered. The largest full-CI space we were able to use contains more than 1 billion symmetry-adapted Slater determinants, and it is, to our knowledge, the largest calculation of second-order properties ever done at the full-CI level so far. Finally, a new data format and libraries (Q5Cost) have been used in order to interface different codes used in the present study.

14. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

Science.gov (United States)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge

2015-07-01

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

15. Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

Energy Technology Data Exchange (ETDEWEB)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

16. Strong path convergence from Loewner driving convergence

CERN Document Server

Sheffield, Scott

2010-01-01

We show that, under mild assumptions on the limiting curve, a sequence of simple chordal planar curves converges uniformly whenever certain Loewner driving functions converge. We extend this result to random curves. The random version applies in particular to random lattice paths that have chordal SLE as a scaling limit, with kappa less than 8 (non-space-filling). Existing SLE convergence proofs often begin by showing that the Loewner driving functions of these paths (viewed from infinity) converge to Brownian motion. Unfortunately, this is not sufficient, and additional arguments are required to complete the proofs. We show that driving function convergence is sufficient if it can be established for both parametrization directions and a generic target.

17. Converging Information and Communication Systems

DEFF Research Database (Denmark)

Øst, Alexander

2003-01-01

This Ph.D.-project investigates the process of convergence between television and computers. Identifying three “promises of convergence”: interoperability, quality and interactivity, the project examines the key properties of the computer and television sectors, which have had - or are expected...... in the future to have - significant importance to the process and consequences of the convergence. The project focuses on the appliances, i.e. the TV sets, the computers and their peripheral equipment. It also takes into account the infrastructure and signals, which contain and deliver the information...... and communication, as well as the nature of the content and the usage scenarios of consumers....

18. ON LACUNARY STATISTICAL CONVERGENCE OF ORDER α

Institute of Scientific and Technical Information of China (English)

Hacer SENGUL; Mikail ET

2014-01-01

In this article, we introduce the concept of lacunary statistical convergence of orderαof real number sequences and give some inclusion relations between the sets of lacu-nary statistical convergence of order α and strong Nαθ (p)-summability. Furthermore, some relations between the spaces Nαθ (p) and Sαθ are examined.

19. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

Directory of Open Access Journals (Sweden)

A. P. Tsimpidi

2010-01-01

Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

20. Scalar Curvature and Intrinsic Flat Convergence

CERN Document Server

Sormani, Christina

2016-01-01

Herein we present open problems and survey examples and theorems concerning sequences of Riemannian manifolds with uniform lower bounds on scalar curvature and their limit spaces. Examples of Gromov and of Ilmanen which naturally ought to have certain limit spaces do not converge with respect to smooth or Gromov-Hausdorff convergence. Thus we focus here on the notion of Intrinsic Flat convergence, developed jointly with Wenger. This notion has been applied successfully to study sequences that arise in General Relativity. Gromov has suggested it should be applied in other settings as well. We first review intrinsic flat convergence, its properties, and its compactness theorems, before presenting the applications and the open problems.

1. Convergence as Organization

DEFF Research Database (Denmark)

Harrison, Yannick Nehemiah Antonio; Risager, Bjarke Skærlund

2016-01-01

. The article is based on participant observation of the Blockupy event and interviews with a group of Danish activists who also participated. The article constructs sociospatial narrative that unfolds through three different scales of organization: the Blockupy coalition, the participating formal and informal...... organizations, and the activist subject. This narrative explicates the mode of organization as a ‘convergence space’ (cf. Routledge, 2003), with different ‘roots’ and ‘routes’ of organization (cf. Davies, 2012). Thus, through an analysis of the modes of organization constituting this mass protest event......, this article restates the relevance of the concept of organization, which have recently been ignored or understated in favour of master-narratives of networks or the dichotomy of horizontalism and verticality. It concludes by posing a set of questions for further discussion among both activists...

2. There is poverty convergence

OpenAIRE

Crespo Cuaresma, Jesus; Klasen, Stephan; Wacker, Konstantin M.

2016-01-01

Martin Ravallion ("Why Don't We See Poverty Convergence?" American Economic Review, 102(1): 504-23; 2012) presents evidence against the existence of convergence in global poverty rates despite convergence in household mean income levels and the close linkage between income growth and poverty reduction. We show that this finding is driven by a specification that demands more than simple convergence in poverty headcount rates and assumes a growth elasticity of poverty reduction, which is well-k...

3. Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

Science.gov (United States)

Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

2007-12-01

Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

4. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

Science.gov (United States)

Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

2017-01-25

The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε1 phase and a higher pressure NM ε0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O2 molecules in the (O2)4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O2)4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O2)4 unit cell for the low-pressure regime of the ε phase.

5. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

Science.gov (United States)

Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

2015-10-01

One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure.

6. Convergence S-compactifications

Directory of Open Access Journals (Sweden)

Bernd Losert

2014-07-01

Full Text Available Properties of continuous actions on convergence spaces are investigated. The primary focus is the characterization as to when a continuous action on a convergence space can be continuously extended to an action on a compactification of the convergence space. The largest and smallest such compactifications are studied.

7. Convergence of some leader election algorithms

CERN Document Server

Janson, Svante; Louchard, Guy

2008-01-01

We start with a set of n players. With some probability P(n,k), we kill n-k players; the other ones stay alive, and we repeat with them. What is the distribution of the number X_n of phases (or rounds) before getting only one player? We present a probabilistic analysis of this algorithm under some conditions on the probability distributions P(n,k), including stochastic monotonicity and the assumption that roughly a fixed proportion alpha of the players survive in each round. We prove a kind of convergence in distribution for X_n-log_a n, where the basis a=1/alpha; as in many other similar problems there are oscillations and no true limit distribution, but suitable subsequences converge, and there is an absolutely continuous random variable Z such that the distribution of X_n can be approximated by Z+log_a n rounded to the nearest larger integer. Applications of the general result include the leader election algorithm where players are eliminated by independent coin tosses and a variation of the leader electio...

8. On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.

Science.gov (United States)

Baranowska-Łączkowska, Angelika; Bartkowiak, Wojciech; Góra, Robert W; Pawłowski, Filip; Zaleśny, Robert

2013-04-05

Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected.

9. Converged Registries Solution (CRS)

Data.gov (United States)

Department of Veterans Affairs — The Converged Registries platform is a hardware and software architecture designed to host individual patient registries and eliminate duplicative development effort...

10. The dirac equation in the algebraic approximation : VIII. Comparison of finite basis set and finite element molecular Dirac-Hartree-Fock calculations for the H-2, LiH, and BH ground states

NARCIS (Netherlands)

Quiney, HM; Glushkov, VN; Wilson, S

2002-01-01

Using basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muHartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the H-2, LiH, and BH molec

11. Agriculture, health, and wealth convergence: bridging traditional food systems and modern agribusiness solutions.

Science.gov (United States)

Dubé, Laurette; Webb, Patrick; Arora, Narendra K; Pingali, Prabhu

2014-12-01

The causes of many vexing challenges facing 21st-century society are at the nexus of systems involved in agriculture, health and wealth production, consumption, and distribution. Using food as a test bed, and on the basis of emerging roadmaps that set achievable objectives over a 1- to 3-year horizon, we introduce this special feature with convergence thinking and practice at its core. Specifically, we discuss academic papers structured around four themes: (1) evidence for a need for convergence and underlying mechanisms at the individual and societal levels; (2) strategy for mainstreaming convergence as a driver of business engagement and innovation; (3) convergence in policy and governance; (4) convergence in metrics and methods. Academic papers under each theme are accompanied by a roadmap paper reporting on the current status of concrete transformative convergence-building projects associated with that theme. We believe that the insights provided by these papers have the potential to enable all actors throughout society to singly and collectively work to build supply and demand for nutritious food, in both traditional and modern food systems, while placing the burdens of malnutrition and ill health on their core strategic agendas.

12. Convergence of DFP algorithm

Institute of Scientific and Technical Information of China (English)

袁亚湘

1995-01-01

The DFP method is one of the most famous numerical algorithms for unconstrained optimization. For uniformly convex objective functions convergence properties of the DFP method are studied. Several conditions that can ensure the global convergence of the DFP method are given.

13. Convergences and divergences in mortality

Directory of Open Access Journals (Sweden)

2004-04-01

Full Text Available Abdel Omran's 1971 theory of "Epidemiologic Transition" was the first attempt to account for the extraordinary advances in health care made in industrialized countries since the 18th century. In the framework of the Demographic Transition, it implied a general convergence of life expectancies toward a limit imposed by the new epidemiological features of modern societies. However, important failures, occurred in the past decades (mainly the health crisis in Eastern Europe and AIDS in Africa, seem to have stopped that process of convergence. In fact such failures do not really contradict the theory. The latter is much more ruined by the unexpected dramatic improvement in the field of cardiovascular disease experienced since the seventies, which results in a new step of a more general process. On the basis of the broader concept of "Health Transition" initiated by Julio Frenk et al., the present paper tries to rethink the full process in term of divergence/convergence sequences inferred by successive major changes in health technologies and strategies.

14. Convergence of random zeros on complex manifolds

Institute of Scientific and Technical Information of China (English)

Bernard SHIFFMAN

2008-01-01

We show that the zeros of random sequences of Gaussian systems of polynomials of in-creasing degree almost surely converge to the expected limit distribution under very general hypotheses.In particular,the normalized distribution of zeros of systems of m polynomials of degree N,orthonor-malized on a regular compact set K(∪)Cm,almost surely converge to the equilibrium measure on K as N →∞.

15. Convergence of random zeros on complex manifolds

Institute of Scientific and Technical Information of China (English)

Bernard; SHIFFMAN

2008-01-01

We show that the zeros of random sequences of Gaussian systems of polynomials of in- creasing degree almost surely converge to the expected limit distribution under very general hypotheses. In particular,the normalized distribution of zeros of systems of m polynomials of degree N,orthonor- malized on a regular compact set K(?)C~m,almost surely converge to the equilibrium measure on K as N→∞.

16. 媒介融合背景下的本科编导人才素质教育%Quality Education of Undergraduate Broadcast Programming Students in the Setting of Media Convergence

Institute of Scientific and Technical Information of China (English)

乔新玉

2012-01-01

Media convergence raises a new claim for undergraduate broadcast programming students： the quality convergence of broadcast programming talents, which means, students should have the ability to do broadcasting, editing and programming, and master cross-media work. This paper analyzes the influence of media convergence on undergraduate broadcast programming students, and tries to construct a quality convergence mode from theoretic competence construction, operant skill cultivation and practice skills building aspects.%媒介融合对编导本科生的素质提出了全新的要求：编导人才素质的融合，即编导跨越采编播传统界限的能力和编导跨越媒体形态工作的技能。本文深入分析媒介融合对编导本科生素质的影响，试图从理论素质构造、操作技能素质培养和实践素质打造三个方面，建立起培养具备融合素质的编导本科生的模式。

17. OpenMC In Situ Source Convergence Detection

Energy Technology Data Exchange (ETDEWEB)

Aldrich, Garrett Allen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, Davis, CA (United States); Dutta, Soumya [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); The Ohio State Univ., Columbus, OH (United States); Woodring, Jonathan Lee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2016-05-07

We designed and implemented an in situ version of particle source convergence for the OpenMC particle transport simulator. OpenMC is a Monte Carlo based-particle simulator for neutron criticality calculations. For the transport simulation to be accurate, source particles must converge on a spatial distribution. Typically, convergence is obtained by iterating the simulation by a user-settable, fixed number of steps, and it is assumed that convergence is achieved. We instead implement a method to detect convergence, using the stochastic oscillator for identifying convergence of source particles based on their accumulated Shannon Entropy. Using our in situ convergence detection, we are able to detect and begin tallying results for the full simulation once the proper source distribution has been confirmed. Our method ensures that the simulation is not started too early, by a user setting too optimistic parameters, or too late, by setting too conservative a parameter.

18. Nonaccommodative convergence excess.

Science.gov (United States)

von Noorden, G K; Avilla, C W

1986-01-15

Nonaccommodative convergence excess is a condition in which a patient has orthotropia or a small-angle esophoria or esotropia at distance and a large-angle esotropia at near, not significantly reduced by the addition of spherical plus lenses. The AC/A ratio, determined with the gradient method, is normal or subnormal. Tonic convergence is suspected of causing the convergence excess in these patients. Nonaccommodative convergence excess must be distinguished from esotropia with a high AC/A ratio and from hypoaccommodative esotropia. In 24 patients treated with recession of both medial recti muscles with and without posterior fixation or by posterior fixation alone, the mean correction of esotropia was 7.4 prism diopters at distance and 17 prism diopters at near.

19. Convergent Aeronautics Solutions Project

Data.gov (United States)

National Aeronautics and Space Administration — The Convergent Aeronautics Solutions (CAS) Project uses short-duration activities to establish early-stage concept and technology feasibility for high-potential...

20. Fixed mobile convergence handbook

CERN Document Server

Ahson, Syed A

2010-01-01

From basic concepts to future directions, this handbook provides technical information on all aspects of fixed-mobile convergence (FMC). The book examines such topics as integrated management architecture, business trends and strategic implications for service providers, personal area networks, mobile controlled handover methods, SIP-based session mobility, and supervisory and notification aggregator service. Case studies are used to illustrate technical and systematic implementation of unified and rationalized internet access by fixed-mobile network convergence. The text examines the technolo

1. IT-BT convergence technology

Energy Technology Data Exchange (ETDEWEB)

NONE

2012-12-15

This book explains IT-BT convergence technology as the future technology, which includes a prolog, easy IT-BT convergence technology that has infinite potentials for new value, policy of IT-BT convergence technology showing the potential of smart Korea, IT-BT convergence opening happy future, for the new future of IT powerful nation Korea with IT-BT convergence technology and an epilogue. This book reveals the conception, policy, performance and future of IT-BT convergence technology.

2. Comparison of different theory models and basis sets in the calculations of structures and 13C NMR spectra of [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin.

Science.gov (United States)

Gao, Hongwei; Wei, Xiujuan; Liu, Xuting; Yan, Tingxia

2010-03-25

Comparisons of various density functional theory (DFT) methods at different basis sets in predicting the molecular structures and (13)C NMR spectra for [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin, are reported. DFT methods including B3LYP, B3PW91, mPW1PW91, PBE1PBE, BPV86, PBEPBE, and LSDA are examined. Different basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G, and CEP-121G are also considered. It is remarkable that the LSDA/SDD level is clearly superior to all of the remaining density functional methods in predicting the structure of [Pt(en)(CBDCA-O, O')]. The results also indicate that the B3LYP/SDD level is the best to predict (13)C NMR spectra for [Pt(en)(CBDCA-O, O')] among all DFT methods.

3. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.

Science.gov (United States)

Sherrill, C David; Takatani, Tait; Hohenstein, Edward G

2009-09-24

Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] complete basis set potential energy curves of several prototype nonbonded complexes, the sandwich, T-shaped, and parallel-displaced benzene dimers, the methane-benzene complex, the H2S-benzene complex, and the methane dimer. These benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions, including various spin-component-scaled second-order perturbation theory (SCS-MP2) methods, the spin-component-scaled coupled-cluster singles and doubles method (SCS-CCSD), density functional theory empirically corrected for dispersion (DFT-D), and the meta-generalized-gradient approximation functionals M05-2X and M06-2X. These approaches generally provide good results for the test set, with the SCS methods being somewhat more robust. M05-2X underbinds for the test cases considered, while the performances of DFT-D and M06-2X are similar. Density fitting, dual basis, and local correlation approximations all introduce only small errors in the interaction energies but can speed up the computations significantly, particulary when used in combination.

4. Revisiting world energy intensity convergence for regional differences

Energy Technology Data Exchange (ETDEWEB)

Liddle, Brantley [Centre for Strategic Economic Studies, Victoria University, Melbourne, VIC 8001 (Australia)

2010-10-15

World convergence in energy intensity is revisited using two new large data sets: a 111-country sample spanning 1971-2006, and a 134-country sample spanning 1990-2006. Both data sets confirm continued convergence. However, the larger data set, which adds the former Soviet Union republics and additional Balkan countries, indicates greater convergence over its more recent time-frame. Further investigation of geographical differences reveals that the OECD and Eurasian countries have shown considerable, continued convergence, while the Sub-Saharan African countries have converged amongst themselves, but at a slower rate than the OECD and Eurasian countries; by contrast, Latin American and Caribbean and Middle East and North African countries have exhibited no convergence to divergence in energy intensity. (author)

5. Extended Global Convergence Framework for Unconstrained Optimization

Institute of Scientific and Technical Information of China (English)

(A)rpád B(U)RMEN; Franc BRATKOVI(C); Janez PUHAN; Iztok FAJFAR; Tadej TUMA

2004-01-01

An extension of the global convergence framework for unconstrained derivative-free optimization methods is presented. The extension makes it possible for the framework to include optimization methods with varying cardinality of the ordered direction set. Grid-based search methods are shown to be a special case of the more general extended global convergence framework. Furthermore,the required properties of the sequence of ordered direction sets listed in the definition of grid-based methods are re]axed and simplified by removing the requirement of structural equivalence.

6. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: Comparison of the methods of Helgaker et al. and Feller

Science.gov (United States)

Tsuzuki, Seiji; Honda, Kazumasa; Uchimaru, Tadafumi; Mikami, Masuhiro

2006-03-01

The MP2 (the second-order Møller-Plesset calculation) and CCSD(T) (coupled cluster calculation with single and double substitutions with noniterative triple excitations) interaction energies of all-trans n-alkane dimers were calculated using Dunning's [J. Chem. Phys. 90, 1007 (1989)] correlation consistent basis sets. The estimated MP2 interaction energies of methane, ethane, and propane dimers at the basis set limit [EMP2(limit)] by the method of Helgaker et al. [J. Chem. Phys. 106, 9639 (1997)] from the MP2/aug-cc-pVXZ (X =D and T) level interaction energies are very close to those estimated from the MP2/aug-cc-pVXZ (X =T and Q) level interaction energies. The estimated EMP2(limit) values of n-butane to n-heptane dimers from the MP2/cc-pVXZ (X =D and T) level interaction energies are very close to those from the MP2/aug-cc-pVXZ (X =D and T) ones. The EMP2(limit) values estimated by Feller's [J. Chem. Phys. 96, 6104 (1992)] method from the MP2/cc-pVXZ (X =D, T, and Q) level interaction energies are close to those estimated by the method of Helgaker et al. from the MP2/cc-pVXZ (X =T and Q) ones. The estimated EMP2(limit) values by the method of Helgaker et al. using the aug-cc-pVXZ (X =D and T) are close to these values. The estimated EMP2(limit) of the methane, ethane, propane, n-butane, n-pentane, n-hexane, n-heptane, n-octane, n-nonane, and n-decane dimers by the method of Helgaker et al. are -0.48, -1.35, -2.08, -2.97, -3.92, -4.91, -5.96, -6.68, -7.75, and -8.75kcal /mol, respectively. Effects of electron correlation beyond MP2 are not large. The estimated CCSD(T) interaction energies of the methane, ethane, propane, and n-butane dimers at the basis set limit by the method of Helgaker et al. (-0.41, -1.22, -1.87, and -2.74kcal/mol, respectively) from the CCSD(T )/cc-pVXZ (X =D and T) level interaction energies are close to the EMP2(limit) obtained using the same basis sets. The estimated EMP2(limit) values of the ten dimers were fitted to the form m0+m1X (X

7. Convergence of Networks

DEFF Research Database (Denmark)

2008-01-01

The paper focuses on the revolutionary changes that could characterise the future of networks. Those changes involve many aspects in the conceivement and exploitation of networks: architecture, services, technologies and modeling. The convergence of wired and wireless technologies along...... with the integration of system componennts and the convergence of services (e.g. communications and navigation) are only some of the elements that shape the perpsected mosaic. Authors delineate this vision, highlighting the presence of the space and stratospheric components and the related services as building block...

8. Convergent evolution of the genomes of marine mammals

Science.gov (United States)

Foote, Andrew D.; Liu, Yue; Thomas, Gregg W.C.; Vinař, Tomáš; Alföldi, Jessica; Deng, Jixin; Dugan, Shannon; van Elk, Cornelis E.; Hunter, Margaret; Joshi, Vandita; Khan, Ziad; Kovar, Christie; Lee, Sandra L.; Lindblad-Toh, Kerstin; Mancia, Annalaura; Nielsen, Rasmus; Qin, Xiang; Qu, Jiaxin; Raney, Brian J.; Vijay, Nagarjun; Wolf, Jochen B. W.; Hahn, Matthew W.; Muzny, Donna M.; Worley, Kim C.; Gilbert, M. Thomas P.; Gibbs, Richard A.

2015-01-01

Marine mammals from different mammalian orders share several phenotypic traits adapted to the aquatic environment and therefore represent a classic example of convergent evolution. To investigate convergent evolution at the genomic level, we sequenced and performed de novo assembly of the genomes of three species of marine mammals (the killer whale, walrus and manatee) from three mammalian orders that share independently evolved phenotypic adaptations to a marine existence. Our comparative genomic analyses found that convergent amino acid substitutions were widespread throughout the genome and that a subset of these substitutions were in genes evolving under positive selection and putatively associated with a marine phenotype. However, we found higher levels of convergent amino acid substitutions in a control set of terrestrial sister taxa to the marine mammals. Our results suggest that, whereas convergent molecular evolution is relatively common, adaptive molecular convergence linked to phenotypic convergence is comparatively rare.

9. The convergence of chaotic integrals

CERN Document Server

Bauer, O; Bauer, Oliver; Mainieri, Ronnie

1995-01-01

We review the convergence of chaotic integrals computed by Monte Carlo simulation, the trace method, dynamical zeta function, and Fredholm determinant on a simple one-dimensional example: the parabola repeller. There is a dramatic difference in convergence between these approaches. The convergence of the Monte Carlo method follows an inverse power law, whereas the trace method and dynamical zeta function converge exponentially, and the Fredholm determinant converges faster than any exponential.

10. Convergence Time Evaluation of Algorithms in MANETs

CERN Document Server

Patil, Annapurna P; Chunhaviriyakul, Krittaya

2009-01-01

Since the advent of wireless communication, the need for mobile ad hoc networks has been growing exponentially. This has opened up a Pandoras Box of algorithms for dealing with mobile ad hoc networks, or MANETs, as they are generally referred to. Most attempts made at evaluating these algorithms so far have focused on parameters such as throughput, packet delivery ratio, overhead etc. An analysis of the convergence times of these algorithms is still an open issue. The work carried out fills this gap by evaluating the algorithms on the basis of convergence time. Algorithms for MANETs can be classified into three categories: reactive, proactive, and hybrid protocols. In this project, we compare the convergence times of representative algorithms in each category, namely Ad hoc On Demand Distance Vector (AODV) reactive, Destination Sequence Distance Vector protocol (DSDV) proactive, and Temporally Ordered Routing Algorithm (TORA) hybrid. The algorithm performances are compared by simulating them in ns2. Tcl is us...

11. Convergent Filter Bases

Directory of Open Access Journals (Sweden)

Coghetto Roland

2015-09-01

Full Text Available We are inspired by the work of Henri Cartan [16], Bourbaki [10] (TG. I Filtres and Claude Wagschal [34]. We define the base of filter, image filter, convergent filter bases, limit filter and the filter base of tails (fr: filtre des sections.

12. Convergence of Arnoldi method

Energy Technology Data Exchange (ETDEWEB)

Nevanlinna, O. [Helsinki Univ. of Technology, Espoo (Finland)

1994-12-31

This note summarizes some results on (a monitored version of) the Arnoldi method in Hilbert spaces. The interest in working in infinite dimensional spaces comes partly from the fact that only then can one have meaningful asymptotical statements (which hopefully give some light to the convergence of Arnoldi in large dimensional problems with iteration indices far less than the dimension).

13. The Convergence Years

Science.gov (United States)

Kolodzy, Janet; Grant, August E.; DeMars, Tony R.; Wilkinson, Jeffrey S.

2014-01-01

The emergence of the Internet, social media, and digital technologies in the twenty-first century accelerated an evolution in journalism and communication that fit under the broad term of convergence. That evolution changed the relationship between news producers and consumers. It broke down the geographical boundaries in defining our communities,…

14. Convergent Filter Bases

OpenAIRE

Coghetto Roland

2015-01-01

We are inspired by the work of Henri Cartan [16], Bourbaki [10] (TG. I Filtres) and Claude Wagschal [34]. We define the base of filter, image filter, convergent filter bases, limit filter and the filter base of tails (fr: filtre des sections).

15. On A Rapidly Converging Series For The Riemann Zeta Function

CERN Document Server

Pichler, Alois

2012-01-01

To evaluate Riemann's zeta function is important for many investigations related to the area of number theory, and to have quickly converging series at hand in particular. We investigate a class of summation formulae and find, as a special case, a new proof of a rapidly converging series for the Riemann zeta function. The series converges in the entire complex plane, its rate of convergence being significantly faster than comparable representations, and so is a useful basis for evaluation algorithms. The evaluation of corresponding coefficients is not problematic, and precise convergence rates are elaborated in detail. The globally converging series obtained allow to reduce Riemann's hypothesis to similar properties on polynomials. And interestingly, Laguerre's polynomials form a kind of leitmotif through all sections.

16. Strong Convergence of Stochastic Approximation Without Lyapunov Functions

OpenAIRE

1995-01-01

We prove convergence with probability one of a multivariate Markov stochastic approximation procedure of the Robbins-Monro type with several roots. The argument exploits convergence of the corresponding system of ordinary differential equations to its stationary points. If the points are either linearly stable or linearly unstable, we prove convergence with probability 1 of the procedure to a random vector whose distribution concentrates on the set of stable stationary points. This generalize...

17. Two convergence results for continuous descent methods

Directory of Open Access Journals (Sweden)

Simeon Reich

2003-03-01

Full Text Available We consider continuous descent methods for the minimization of convex functionals defined on general Banach space. We establish two convergence results for methods which are generated by regular vector fields. Since the complement of the set of regular vector fields is $sigma$-porous, we conclude that our results apply to most vector fields in the sense of Baire's categories.

18. Testing Convergence Versus History: Convergence Dominates Phenotypic Evolution for over 150 Million Years in Frogs.

Science.gov (United States)

Moen, Daniel S; Morlon, Hélène; Wiens, John J

2016-01-01

Striking evolutionary convergence can lead to similar sets of species in different locations, such as in cichlid fishes and Anolis lizards, and suggests that evolution can be repeatable and predictable across clades. Yet, most examples of convergence involve relatively small temporal and/or spatial scales. Some authors have speculated that at larger scales (e.g., across continents), differing evolutionary histories will prevent convergence. However, few studies have compared the contrasting roles of convergence and history, and none have done so at large scales. Here we develop a two-part approach to test the scale over which convergence can occur, comparing the relative importance of convergence and history in macroevolution using phylogenetic models of adaptive evolution. We apply this approach to data from morphology, ecology, and phylogeny from 167 species of anuran amphibians (frogs) from 10 local sites across the world, spanning ~160 myr of evolution. Mapping ecology on the phylogeny revealed that similar microhabitat specialists (e.g., aquatic, arboreal) have evolved repeatedly across clades and regions, producing many evolutionary replicates for testing for morphological convergence. By comparing morphological optima for clades and microhabitat types (our first test), we find that convergence associated with microhabitat use dominates frog morphological evolution, producing recurrent ecomorphs that together encompass all sampled species in each community in each region. However, our second test, which examines whether and how much species differ from their inferred optima, shows that convergence is incomplete: that is, phenotypes of most species are still somewhat distant from the estimated optimum for each microhabitat, seemingly because of insufficient time for more complete adaptation (an effect of history). Yet, these effects of history are related to past ecologies, and not clade membership. Overall, our study elucidates the dominant drivers of

19. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

Science.gov (United States)

Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

2010-06-01

The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (ɛ∞) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of ɛ∞ and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

20. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.

Science.gov (United States)

Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

2010-06-28

The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (epsilon(infinity)) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of epsilon(infinity) and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

1. CMAC with General Basis Functions.

Science.gov (United States)

Chun-Shin, Lin; Ching-Tsan, Chiang

1996-10-01

The cerebellar model articulation controller (CMAC) is often used in learning control. It can be viewed as a basis function network (BFN). The conventional CMAC uses local constant basis functions. A disadvantage is that its output is constant within each quantized state and the derivative information is not preserved. If the constant basis functions are replaced by non-constant differentiable basis functions, the derivative information will be able to be stored into the structure as well. In this paper, the generalized scheme that uses general basis functions is investigated. The conventional CMAC is a special case of the generalized technique. The mathematical foundation for the modified scheme is derived and the convergence of learning is proved. Simulations for the CMAC with Gaussian basis functions (GBFs) are performed to demonstrate the improvement of accuracy in modeling, and the capability in providing derivative information. Copyright 1996 Elsevier Science Ltd

2. Efficient computation of GW energy level corrections for molecules described in a plane wave basis

Science.gov (United States)

Rousseau, Bruno; Laflamme Janssen, Jonathan; Côté, Michel

2013-03-01

An efficient computational approach is presented to compute the ionisation energy and quasiparticle band gap at the level of the GW approximation when the Hilbert space is described in terms of plane waves. The method relies on ab initio calculations as a starting point. Then, the use of the Sternheimer equation eliminates slowly convergent sums on conduction states. Further, the Lanczos method is used to efficiently extract the most important eigenstates of the dielectric operator. This approach avoids the explicit computation of matrix elements of the dielectric operator in the plane wave basis, a crippling bottleneck of the brute force approach. The method is initially applied to organic molecules of current interest in the field of organic photovoltaics. Given the completeness of the plane wave basis, systematic convergence studies can be conducted. Furthermore, the method can readily be extended to describe polymers, which are also of interest for photovoltaic applications, but remain a significant computational challenge for methods based on localized basis sets.

3. The Convergent Learning Space:

DEFF Research Database (Denmark)

Kjærgaard, Hanne Wacher; Kjeldsen, Lars Peter; Asmussen, Jørgen Bering

2013-01-01

is described as well as the theoretical construct and hypotheses surrounding the emergence of the concept in technology-rich classrooms, where students bring their own devices and involve their personal learning spaces and networks. The need for new ways of approaching concepts like choice, learning resources......This paper describes the concept of “The Convergent Learning Space” as it is being explored in an ongoing action research project carried out at undergraduate level in select bachelor programs at a Danish University College. The background nature, design, and beginning of this work in progress......, trajectories of participation etc. calls for new action and new pedagogies by teachers in order to secure alignment between students’ worlds and expectations and aims and plans of the teacher. Action research methods are being used to define and test the constituents and variables of the convergent learning...

4. The Convergent Learning Space

DEFF Research Database (Denmark)

Kjeldsen, Lars Peter; Kjærgaard, Hanne Wacher

2014-01-01

in classroom understandings, student behaviour and technological possibilities have created the call for new approaches to teaching, where teachers reconsider both their own roles and the roles of learning resources and classroom frameworks. Equally, freedom of choice and the inclusion of informal learning......The concept of the Convergent Learning Space has been hypothesized and explored in an ongoing action research project carried out at undergraduate level in select bachelor programs at a Danish University College, where classrooms are technology rich and students bring their own devices. The changes...... networks are still more prominently expected by students. Against this backdrop, an action research project has worked with the definition and testing of the hypothesized constituents of the Convergent Learning Space and how it challenges our traditional conceptions of learning spaces. The article...

5. On Conditions for Convergence to Consensus

CERN Document Server

Lorenz, Jan

2008-01-01

A new theorem on conditions for convergence to consensus of a multiagent time-dependent time-discrete dynamical system is presented. The theorem is build up on the notion of averaging maps. We compare this theorem to Moreau's Theorem and his proposed set-valued Lyapunov theory (IEEE Transactions on Automatic Control, vol. 50, no. 2, 2005). We give examples that point out differences of approaches including examples where Moreau's theorem is not applicable but ours is. Further on, we give examples that demonstrate that the theory of convergence to consensus is still not complete.

6. Convergence Reflects Maturity

Institute of Scientific and Technical Information of China (English)

2006-01-01

Competition has been playing a dominant role among telecommunication equipment manufacturers. In 2006, however, merger overwhelmed competition. In the tide of converging, a large number of equipment manufacturers were involved in mergers. At the same time, telecommunication equipment manufacturers, the most innovative community in the world, drive 3G technology fast in line with its technical roadmap. In addition, Chinese equipment manufacturers cut a figure in world-class telecommunication markets, whic...

7. Measuring Convergence using Dynamic Equilibrium Models: Evidence from Chinese Provinces

DEFF Research Database (Denmark)

Pan, Lei; Posch, Olaf; van der Wel, Michel

We propose a model to study economic convergence in the tradition of neoclassical growth theory. We employ a novel stochastic set-up of the Solow (1956) model with shocks to both capital and labor. Our novel approach identifies the speed of convergence directly from estimating the parameters whic...

8. IT Convergence and Security 2012

CERN Document Server

Chung, Kyung-Yong

2013-01-01

The proceedings approaches the subject matter with problems in technical convergence and convergences of security technology. This approach is new because we look at new issues that arise from techniques converging. The general scope of the proceedings content is convergence security and the latest information technology. The intended readership are societies, enterprises, and research institutes, and intended content level is mid- to highly educated personals. The most important features and benefits of the proceedings are the introduction of the most recent information technology and its related ideas, applications and problems related to technology convergence, and its case studies and finally an introduction of converging existing security techniques through convergence security. Overall, through the proceedings, authors will be able to understand the most state of the art information strategies and technologies of convergence security.

9. Regional Convergence in Knowledge-based Economy

Directory of Open Access Journals (Sweden)

Maryam Fattahi

2011-01-01

Full Text Available Nowadays, the world economies are rapidly moving towards being more Knowledge-based Economy (KBE and supporting the force of knowledge as a vital component of economic growth. This recent acceleration in the transition to Knowledge-based Economy in the world, has affected regional economic performance. In this paper, we surveyed the regional convergence in Knowledge-based Economy for selected Asia and pacific countries. We used a growth model in Barro and Sala-i-Martin framework (1995 for the period of 1995-2009. It includes a panel data set consisting of the annual growth rate of GDP per capita for selected Asia and pacific countries and a group of indicators that define the situation of Knowledge-based Economy in countries. The empirical results indicate that the absolute and the conditional convergence are not rejected for selected countries. The investigation on robustness of the model results confirms the existence of regional convergence for studied countries.

10. Knowledge Convergence and Collaborative Learning

Science.gov (United States)

Jeong, Heisawn; Chi, Michelene T. H.

2007-01-01

This paper operationalized the notion of knowledge convergence and assessed quantitatively how much knowledge convergence occurred during collaborative learning. Knowledge convergence was defined as an increase in common knowledge where common knowledge referred to the knowledge that all collaborating partners had. Twenty pairs of college students…

11. Cosmic Convergence: Art and Science

Science.gov (United States)

Mayo, Elizabeth A.; Zisholtz, E.; Hilton, H.

2010-01-01

The I.P. Stanback Museum and Planetarium is a major educational and teaching resource for South Carolina State University, K-12 schools, other universities and the community of Orangeburg and well beyond. The concept of creating a museum with a planetarium on the campus of SC State was ahead of its time. Today scholars are writing about the unity of creative disciplines. Through its integration of the arts, humanities and sciences, the Stanback, the only art museum with a planetarium at any of the Historically Black Colleges and Universities and one of the few in the nation, stands in the forefront of modern thinking. Cosmic Convergence: Art and Science, opening at the I.P. Stanback Museum and Planetarium in February 2010, will feature the works of Mildred Thompson (1936-2003), a prominent African American artist who worked in the media of painting, drawing, print making, sculpture, and photography. Thompson’s artwork shows the strong influences of her interest in physics, astronomy, and metaphysics as well as music and spiritualism. “My work in the visual arts is, and has always been, a continuous search for understanding. It is an expression of purpose and reflects a personal interpretation of the Universe.” Cosmic Convergence will explore the meeting of Art and Science through Mildred Thompson's work and the scientific basis of that work. The paintings and sculptures of the exhibit will be combined with astronomical images showing both the reality and interpretation of the surrounding Universe. Support for this work was provided by the NSF PAARE program to South Carolina State University under award AST-0750814.

12. Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Science.gov (United States)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

13. CONVERGING MULTIDOMAIN SERVICES IN AN IMS ENVIRONMENT FOR IPTV AND 3G NETWORKS

Directory of Open Access Journals (Sweden)

Juan Carlos Plaza

2011-06-01

Full Text Available Convergent service environments are required to deal with current tendency to heterogeneity in networkcontents and its inherent incorporation of more types of devices demanding services from multiple domains. Efficient management architectures are required to tackle issues regarding: media content, subscriber reachability and subscriptions information coming from different types of networks in order to enable well organized communications among different environments such as: IMS, IPTv and subscribers management repositories. This paper describes the work of Eureka Mobicome project on the definition of an architecture to manage and provide services among distinct service delivery platforms (IPTV and ENUM using IMS as a common core and proposes a compound modular architecture to set the basis for Future Internet converging service provision. The proposed architecture has been validated by the Interconnection of different prototypes deployed at Madrid (Spain and Oslo (Norway.

14. Convergence Patterns in Latin America

DEFF Research Database (Denmark)

Quiroga, Paola Andrea Barrientos

Literature on convergence among Latin American countries is still scarce compared to other regions. Moreover, almost none of the research connects convergence to the economic history of Latin America and the usual finding is one speed of convergence. In this paper I analyze 32 countries and 108...... years, more observations than any other study. This long span of data allows me to use economic history to explain, analyze, validate, and understand the results of convergence patterns in the region. I find more than one speed of convergence (clubs) related to the known historical background, country...

15. Medialogy - convergence and transdisciplinarity

DEFF Research Database (Denmark)

Nordahl, Rolf

2007-01-01

for changes in society, developments in taste etc.  However, it certainly seems fair to say, that available technology makes a great difference to the development of any art form or practice. With the up rise of new educations such as Medialogy, new aspects of convergence and different forms...... of interdisciplinarity and transdisciplinarity is a pre-requisite for both researchers and students. In this talk we will demonstrate our approach through concrete examples of student productions and projects. We will also display the pedagogical method (problem based learning), that enables students to bridge gaps...... between art and science....

16. The convergent close-coupling method for a Coulomb three-body problem

Energy Technology Data Exchange (ETDEWEB)

Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Stelbovics, A.T. [Murdoch Univ., Perth, WA (Australia). School of Mathematical and Physical Sciences

1994-09-01

The close-coupling method relies on the reformulation of the Schroedinger equation into an infinite set of coupled-channel equations by expanding over the complete set of target states. The difficulty in applying this approach is that the continuum channels are known to be very important in the intermediate-energy region and coupling to them must be included with little approximation. The application of the Convergent Close-Coupling (CCC) method is discussed which allows the continuum to be treated in a systematic manner via the use of square-integrable states. The CCC method utilizes an expansion of the target in a complete set of orthogonal L{sup 2} functions which form a basis for the underlying Hilbert space. The utility of the method relies on being able to demonstrate convergence in the scattering amplitudes of interest as the basis size is increased. Numerical examples for the well known Temkin-Poet problem are used to illustrate the method. It is estimated the methods may be readily applied to full electron-atom scattering problem. 17 refs., 4 figs.

17. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

Science.gov (United States)

Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

2012-09-01

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

18. Temporal Convergence for Knowledge Management

Directory of Open Access Journals (Sweden)

Christopher Phillip Martin

2008-05-01

Full Text Available Time and knowledge have tended to be conceptualised in conventional knowledge management systems as either ‘timeless’ recordings of procedures, or time-stamped records of past events and states. The concept of temporal convergence was previously developed to help apply knowledge-management theory to complex military processes such as commander’s intent, shared situation awareness, and self-synchronisation. This paper clarifies the concept and introduces several others in forming a framework to assist discussion and exploration of the types of knowledge required for complex endeavours, such as warfighting, characterised by opposition and uncertainty. The approach is grounded in a pragmatist philosophy and constructivist epistemology. Argument proceeds along mathematical lines from a basis that the types of knowledge most valuable to goal-directed agents in uncertain environments can be modelled as directed graph topologies. The framework is shown to be useful in describing and reasoning about the knowledge requirements and prerequisites for distributed decision-making through the sharing of situational knowledge and common intentions, with practical application to the planning and execution of operations. To the designers of knowledge management systems seeking to address this space, it presents a challenge that cannot be addressed merely by construction, storage, search and retrieval of documents and records pertaining to the past.

19. Neural networks convergence using physicochemical data.

Science.gov (United States)

Karelson, Mati; Dobchev, Dimitar A; Kulshyn, Oleksandr V; Katritzky, Alan R

2006-01-01

An investigation of the neural network convergence and prediction based on three optimization algorithms, namely, Levenberg-Marquardt, conjugate gradient, and delta rule, is described. Several simulated neural networks built using the above three algorithms indicated that the Levenberg-Marquardt optimizer implemented as a back-propagation neural network converged faster than the other two algorithms and provides in most of the cases better prediction. These conclusions are based on eight physicochemical data sets, each with a significant number of compounds comparable to that usually used in the QSAR/QSPR modeling. The superiority of the Levenberg-Marquardt algorithm is revealed in terms of functional dependence of the change of the neural network weights with respect to the gradient of the error propagation as well as distribution of the weight values. The prediction of the models is assessed by the error of the validation sets not used in the training process.

20. A Procedure for Constructing a Highly Localized and Syrmmetrical Bond Orbital Basis Set%π和σ体系彻底分离的高度定域的键轨道基组的建立

Institute of Scientific and Technical Information of China (English)

虞忠衡; 彭晓琦; 郭彦伸; 宣正乾

2001-01-01

高度定域的、对称的、键轨道基组的建立是一个多步的计算程序：(1)以定域片断轨道[Фk，Фi，φj]为基，对分子作有条件的RHF运算，算得FUL和DSI°态的片断分子轨道[Ф0l，Ф0n，Ф0m]和[Фl，Фn，Фm].在基组[Фk，Фi，φj]中，Фi∈双占据和空σ片断分子轨道(FMOs)组，φi∈πFMO组，Фk∈单占据σFMO组，它们都精确地定域在各自的片断内；(2)利用Ф0l与Фl间的重叠积分值(Sll>O.5)，可以从DSI°态中，自动地选出Ns个对称的、由单占据轨道线性组合而成的分子轨道Ф0l=∑akФk(k=1，2，…，Ns).接着，用Ф0l取代FUL态中同类的、非对称轨道组Фl=∑aldФk(k=1，2，…，Ns)；(3)以上述新的轨道组[Ф0l，Фn，Фm]为基(其中，Ф0l∈DSI0态，它们离域于整个分子；双占据及空σFMO组Фn和πFMO组Фm属于FUL态)，按FUL态的条件，再次对分子作有条件的RHF运算，从中得到一组对称的、闭壳层正则FMOs，而且每一个FMO均有正确的电子占据数；(4)利用Perkin原理，将第3步所得的正则FMO组定域成一个对称的键轨道基组[Фl′，Фn′Фm′].在这个基组中，π体系Фm′与σ构架Фn′是彻底分离的，而且这两个轨道组始终精确地定域在各自的片断内.%A procedure for constructing a highly localized and symmetrical bond orbital basis set with the πsystems separated off from the σ frameworks has been developed. It is a four- step procedure: ( 1 )over the opened-shell localized fragment molecular orbital (FMO) basis set [φk, φi, φj] where φi ∈ doubly occ. And vacant σFMOs, φj ∈ πFMOs, and φk ∈ singly occ. FMOs, the conditional RHF computations provide each of the FUL and DSI° electronic states of a molecule, such as norbornadiene with a set of the closed-shell FMOs;(2) the symmetrical MOs, φ0l′= ∑ akl′ φk ( k = 1,2,…, Ns) which have delocalized over the whole molecule, in the DSI° substitutes for the

1. Basis Tensor Gauge Theory

CERN Document Server

Chung, Daniel J H

2016-01-01

We reformulate gauge theories in analogy with the vierbein formalism of general relativity. More specifically, we reformulate gauge theories such that their gauge dynamical degrees of freedom are local fields that transform linearly under the dual representation of the charged matter field. These local fields, which naively have the interpretation of non-local operators similar to Wilson lines, satisfy constraint equations. A set of basis tensor fields are used to solve these constraint equations, and their field theory is constructed. A new local symmetry in terms of the basis tensor fields is used to make this field theory local and maintain a Hamiltonian that is bounded from below. The field theory of the basis tensor fields is what we call the basis tensor gauge theory.

2. Patent Network Analysis and Quadratic Assignment Procedures to Identify the Convergence of Robot Technologies

Science.gov (United States)

Lee, Woo Jin; Lee, Won Kyung

2016-01-01

Because of the remarkable developments in robotics in recent years, technological convergence has been active in this area. We focused on finding patterns of convergence within robot technology using network analysis of patents in both the USPTO and KIPO. To identify the variables that affect convergence, we used quadratic assignment procedures (QAP). From our analysis, we observed the patent network ecology related to convergence and found technologies that have great potential to converge with other robotics technologies. The results of our study are expected to contribute to setting up convergence based R&D policies for robotics, which can lead new innovation. PMID:27764196

3. The Convergence in Spatial Tasks

OpenAIRE

Vladimir P. Kulagin; Victor Y. Tsvetkov; Maiya V. Maksimova

2013-01-01

The article reveals the problem of convergence of direct and inverse problems in Earth Sciences, describes the features and application of these problems, discloses analytical features of direct and inverse problems. The convergence criteria and conditions for convergence were presented. This work is supported by the Grant of the Government of the Russian Federation for support of scientific research, implemented under the supervision of leading scientists in Russian institutions of higher ed...

4. Convergence rate of Gibbs sampler and its application

Institute of Scientific and Technical Information of China (English)

LI; Kaican; GENG; Zhi

2005-01-01

Based on the convergence rate defined by the Pearson-x2 distance, this paper discusses properties of different Gibbs sampling schemes. Under a set of regularity conditions, it is proved in this paper that the rate of convergence on systematic scan Gibbs samplers is the norm of a forward operator. We also discuss that the collapsed Gibbs sampler has a faster convergence rate than the systematic scan Gibbs sampler as proposed by Liu et al. Based on the definition of convergence rate of the Pearson-x2 distance,this paper proved this result quantitatively. According to Theorem 2, we also proved that the convergence rate defined with the spectral radius of matrix by Robert and Shau is equivalent to the corresponding radius of the forward operator.

5. Some Implications for Regulation of ICT and Media Convergence

DEFF Research Database (Denmark)

Henten, Anders; Falch, Morten; Tadayoni, Reza

The term convergence in the areas of ICT and media means the coming together of IT, telecommunications, broadcasting and other media, technologically, market and policy wise. It is the sectoral convergence of the hitherto more separate ICT and media areas, which is in focus, even though......, but also the reverse implications of policy and regulatory frameworks on technology and market developments. The paper analyses the convergence tendencies at a technological, market level and policy and regulatory level. It is, however, the policy level, which is the centre of attention in the paper....... The paper is intended to establish a useful framework for understanding convergence issues, raising questions and fostering discussion. Consequently, the outcome of the paper is not an firm conclusion putting forward a specific model for convergence regulation. It is rather a set of open questions...

6. Cosmic Reionization On Computers: Numerical and Physical Convergence

CERN Document Server

Gnedin, Nickolay Y

2016-01-01

In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers (CROC) project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce a weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, like stellar m...

7. Spectroscopic investigations on NO+(X1∑+, a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions

Institute of Scientific and Technical Information of China (English)

Zhang Jin-Ping; Cheng Xin-Lu; Zhang Hong; Yang Xiang-Dong

2011-01-01

Three low-lying electronic states (X1∑+, a3∑+, and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1∑+, a3∑+, A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeXe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr(o)dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1∑+, a3∑+, A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0)for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.

8. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

Science.gov (United States)

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

9. Notes on Some Convergences in Riesz Space

Institute of Scientific and Technical Information of China (English)

CHEN Zhi-jie; AI Fu-ju

2007-01-01

An equivalent description of u-uniform convergence is presented first. Then the relations among the order convergence,u-uniform convergence and norm convergence of sequences are discussed in Riesz spaces. An equivalence of the three convergences is brought forward; namely, {fn} is a u-uniform Cauchy sequence. Finally the relations among the three convergences of sequences am also extended to the relations among the convergences of nets in Riesz spaces.

10. Convergence Analysis of a Class of Computational Intelligence Approaches

Directory of Open Access Journals (Sweden)

Junfeng Chen

2013-01-01

Full Text Available Computational intelligence approaches is a relatively new interdisciplinary field of research with many promising application areas. Although the computational intelligence approaches have gained huge popularity, it is difficult to analyze the convergence. In this paper, a computational model is built up for a class of computational intelligence approaches represented by the canonical forms of generic algorithms, ant colony optimization, and particle swarm optimization in order to describe the common features of these algorithms. And then, two quantification indices, that is, the variation rate and the progress rate, are defined, respectively, to indicate the variety and the optimality of the solution sets generated in the search process of the model. Moreover, we give four types of probabilistic convergence for the solution set updating sequences, and their relations are discussed. Finally, the sufficient conditions are derived for the almost sure weak convergence and the almost sure strong convergence of the model by introducing the martingale theory into the Markov chain analysis.

11. Stochastic Engine Convergence Diagnostics

Energy Technology Data Exchange (ETDEWEB)

Glaser, R

2001-12-11

;'burn-in'' period. The MCMC process begins at a particular state, which is selected at random or by design, according to the wish of the user of the engine. After the burn-in period, the chain has essentially forgotten where it started. Moreover, the sample x{sup (t{sub 0})}, x{sup (T{sub 0}+1)},... can be used for most purposes as a random sample from f, even though the x{sup (T{sub 0}+t)}, because of Markovian dependency, are not independent. For example, averages involving x{sup (t{sub 0})}, x{sup (t{sub 0}+1)},... may have an approximate normal distribution. The purpose of this note is to discuss the monitoring techniques currently in place in the stochastic engine software that addresses the issues of burn-in, stationarity, and normality. They are loosely termed ''convergence diagnostics'', in reference to the underlying Markov chains, which converge asymptotically to the desired posterior distribution.

12. CONVERGENCE OF TECHNOLOGIES

Directory of Open Access Journals (Sweden)

R. Siriram

2012-01-01

Full Text Available

ENGLISH ABSTRACT: Technology is a catalyst for competitive advantage. However, it is how technology is used that leads to a firm’s improved performance. In this article, an investigative framework is constructed to understand better what strategically drives new technology adoption. The strategic drivers include technology and business strategy alignment, better technology planning and selection of new technologies, the effects on a firm’s culture and climate, links to a firm’s organisational and environmental evolution, and benefits through convergence and collaboration. Using an investigative framework, it is shown how the strategic drivers link to improve a firm’s performance, producing competitive advantage. The investigative framework is tested using structural equation modelling. Various hypotheses are formed, and recommendations for further research are made.

AFRIKAANSE OPSOMMING: Tegnologie is ‘n katalisator vir mededingende voordeel. Dit is egter hoe tegnologie aangewend word wat aanleiding gee tot ‘n onderneming se verbeterde prestasie. In hierdie artikel word ‘n ondersoekende raamwerk gekonstrueer om insig te kry in dit wat die aanvaarding van nuwe tegnologie strategies dryf. Die strategiese dryfvere sluit in die belyning van tegnologie en ondernemingstrategie, beter tegnologiebeplanning en seleksie van nuwe tegnologieë, die effek op ‘n onderneming se kultuur en klimaat, koppeling na ‘n onderneming se organisatoriese en omgewingsevolusie, en voordele verkry deur konvergensie en samewerking. Deur ‘n ondersoekende raamwerk te gebruik, word daar getoon dat die strategiese dryfvere koppel om ‘n onderneming se prestasie te verbeter en sodoende ‘n mededingende voordeel te skep. Die raamwerk word getoets en hipoteses geformuleer waarna aanbevelings oor verdere navorsing aan die hand gedoen word.

13. The Convergence of Intelligences

Science.gov (United States)

Diederich, Joachim

Minsky (1985) argued an extraterrestrial intelligence may be similar to ours despite very different origins. Problem- solving'' offers evolutionary advantages and individuals who are part of a technical civilisation should have this capacity. On earth, the principles of problem-solving are the same for humans, some primates and machines based on Artificial Intelligence (AI) techniques. Intelligent systems use goals'' and sub-goals'' for problem-solving, with memories and representations of objects'' and sub-objects'' as well as knowledge of relations such as cause'' or difference.'' Some of these objects are generic and cannot easily be divided into parts. We must, therefore, assume that these objects and relations are universal, and a general property of intelligence. Minsky's arguments from 1985 are extended here. The last decade has seen the development of a general learning theory (computational learning theory'' (CLT) or statistical learning theory'') which equally applies to humans, animals and machines. It is argued that basic learning laws will also apply to an evolved alien intelligence, and this includes limitations of what can be learned efficiently. An example from CLT is that the general learning problem for neural networks is intractable, i.e. it cannot be solved efficiently for all instances (it is NP-complete''). It is the objective of this paper to show that evolved intelligences will be constrained by general learning laws and will use task-decomposition for problem-solving. Since learning and problem-solving are core features of intelligence, it can be said that intelligences converge despite very different origins.

14. Convergence analysis of Strang splitting for Vlasov-type equations

CERN Document Server

Einkemmer, Lukas

2012-01-01

A rigorous convergence analysis of the Strang splitting algorithm for Vlasov-type equations in the setting of abstract evolution equations is provided. It is shown that under suitable assumptions the convergence is of second order in the time step h. As an example, it is verified that the Vlasov-Poisson equation in 1+1 dimensions fits into the framework of this analysis. Also, numerical experiments for the latter case are presented.

15. Efficient computation of smoothing splines via adaptive basis sampling

KAUST Repository

Ma, Ping

2015-06-24

© 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n3). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

16. The Convergence in Spatial Tasks

Directory of Open Access Journals (Sweden)

2013-01-01

Full Text Available The article reveals the problem of convergence of direct and inverse problems in Earth Sciences, describes the features and application of these problems, discloses analytical features of direct and inverse problems. The convergence criteria and conditions for convergence were presented. This work is supported by the Grant of the Government of the Russian Federation for support of scientific research, implemented under the supervision of leading scientists in Russian institutions of higher education in the field "Space Research and Technologies" in 2011–2013.

17. A closer look at the tritanopic convergence point

NARCIS (Netherlands)

Walraven, P.L.

1974-01-01

On the basis of new experimental data of tritanopic vision the convergence centre for tritanopia has been redetermined, and has turned out to bex' = 0.1747,y' = 0.0060 in the Judd 1951-chromaticity diagram. A consequence of this determination is that the blue system is more sensitive than was conclu

18. WEAK CONVERGENCE OF SOME SERIES

Institute of Scientific and Technical Information of China (English)

2000-01-01

This paper continues the study of [1] on weak functions.The weak convergence theory is investigated in complex analysis,Fourier transform and Mellin transform.A Mobius inverse formula of weak functions is obtained.

19. Spaces of Ideal Convergent Sequences

Directory of Open Access Journals (Sweden)

M. Mursaleen

2014-01-01

Full Text Available In the present paper, we introduce some sequence spaces using ideal convergence and Musielak-Orlicz function ℳ=Mk. We also examine some topological properties of the resulting sequence spaces.

20. Dynamical Convergence Trajectory in Networks

Institute of Scientific and Technical Information of China (English)

TAN Ning; ZHANG Yun-Jun; OUYANG Qi; GENG Zhi

2005-01-01

@@ It is well known that topology and dynamics are two major aspects to determine the function of a network. We study one of the dynamic properties of a network: trajectory convergence, i.e. how a system converges to its steady state. Using numerical and analytical methods, we show that in a logical-like dynamical model, the occurrence of convergent trajectory in a network depends mainly on the type of the fixed point and the ratio between activation and inhibition links. We analytically proof that this property is induced by the competition between two types of state transition structures in phase space: tree-like transition structure and star-like transition structure. We show that the biological networks, such as the cell cycle network in budding yeast, prefers the tree-like transition structures and suggest that this type of convergence trajectories may be universal.

1. Evaluating β-convergence of the Socio-Economic Development of Ukraine’s Regions

Directory of Open Access Journals (Sweden)

Kyzym Mykola O.

2016-08-01

Full Text Available The article is devoted to evaluating β-convergence of the socio-economic development of Ukraine’s regions. The essence and theoretical basis of evaluation of σ- and β-convergence is studied. The neoclassical theory of growth of R. Solow that serves as a basis for models of β-convergence is considered. The essence and features of evaluation of the absolute (unconditional and conditional β-convergence is examined. The existing empirical researches of the economic development of countries and their regions with the use of convergence models are analyzed and it is found that: the theory of convergent-divergent development of countries and their regions is sufficiently developed; there are certain studies aimed at evaluation and analysis of the convergence of regional development in Ukraine, but there is no comprehensive study that comprises the building of all the above types of β-convergence models for the period covering the years before and after the crisis of 2008–2009. A scheme of the investigation of the convergence process in regions of Ukraine is proposed, and on this basis the evaluation of β-convergence for Ukraine’s regions is conducted with the use of four types of models: the Barro and Sala-i-Martin model, the Baumol model, the Solow-Swan model, the Cuadrado-Roura model. On the basis of the study it has been found that for the peripheral regions the presence of convergence of their social and economic development is determined by the share of services in the gross regional product to a greater extent and availability of mineral resources to a less extent, but the given result is obtained only with the use of the Barro Sala-i-Martin model, for the other models the condition of β-convergence is not met.

2. Global Convergence of Adaptive Generalized Predictive Controller Based on Least Squares Algorithm

Institute of Scientific and Technical Information of China (English)

张兴会; 陈增强; 袁著祉

2003-01-01

Some papers on stochastic adaptive control schemes have established convergence algorithm using a leastsquares parameters. With the popular application of GPC, global convergence has become a key problem in automatic control theory. However, now global convergence of GPC has not been established for algorithms in computing a least squares iteration. A generalized model of adaptive generalized predictive control is presented. The global convergebce is also given on the basis of estimating the parameters of GPC by least squares algorithm.

3. Vector-Valued almost Convergence and Classical Properties in Normed Spaces

A Aizpuru; R Armario; F J Garcia-Pacheco; F J Perez-Fernandez

2014-02-01

In this paper we study the almost convergence and the almost summability in normed spaces. Among other things, spaces of sequences defined by the almost convergence and the almost summability are proved to be complete if the basis normed space is so. Finally, some classical properties such as completeness, reflexivity, Schur property, Grothendieck property, and the property of containing a copy of 0 are characterized in terms of the almost convergence.

4. Weak entropy inequalities and entropic convergence

Institute of Scientific and Technical Information of China (English)

GAO FuQing; LI LiNa

2008-01-01

A criterion for algebraic convergence of the entropy is presented and an algebraic convergence result for the entropy of an exclusion process is improved.A weak entropy inequality is considered and its relationship to entropic convergence is discussed.

5. Weak entropy inequalities and entropic convergence

Institute of Scientific and Technical Information of China (English)

2008-01-01

A criterion for algebraic convergence of the entropy is presented and an algebraic convergence result for the entropy of an exclusion process is improved. A weak entropy inequality is considered and its relationship to entropic convergence is discussed.

6. Financial Convergence Analysis: Implication for Insurance and Pension Markets

Directory of Open Access Journals (Sweden)

Natalia P. Kuznetsova

2016-06-01

Full Text Available The proposed paper is one of a set of articles dedicated to the new phenomenon in the global and national financial markets – financial convergence – and is focused on theoretical issues. The hypothesis of the article is to argue whether the financial convergence determines the directions of financial market (namely, insurance and pension sectors development. Adequately the goal of this paper is to analyze the existence of convergence processes in the insurance and pension markets. Methods of systematic and logical analysis are used. In the first part authors give brief history of the convergence phenomenon research. Then the paper analyses influence of financial convergence on insurance and pension markets, manifested in the following effects: mix of financial institutions functions; distribution channels advantages, increase of insurance and pension funds companies’ competitiveness; governance models convergence. The major results of the study are: demographic shifts in different developed and emerging markets countries caused the need to reform the social security systems and public pension schemes and refocus them to the market-based financial convergence model; pension funds, acting as institutional investors, are the leading players in the contemporary global financial market; competition at the financial market causes the expansion of a number of services offered by various organizations: banks, insurance companies, pension funds and so on, which offer a wide range of services not directly related to their core businesses; the mixing of financial institutions functions from the insurance, pension and banking sectors, increased competition for customers at the national and global financial market.

7. Weak convergence theorems for a countable family of Lipschitzian mappings

Science.gov (United States)

Nilsrakoo, Weerayuth; Saejung, Satit

2009-08-01

This paper is concerned with convergence of an approximating common fixed point sequence of countable Lipschitzian mappings in a uniformly convex Banach space. We also establish weak convergence theorems for finding a common element of the set of fixed points, the set of solutions of an equilibrium problem, and the set of solutions of a variational inequality. With an appropriate setting, we obtain and improve the corresponding results recently proved by Moudafi [A. Moudafi, Weak convergence theorems for nonexpansive mappings and equilibrium problems. J. Nonlinear Convex Anal. 9 (2008) 37-43], Tada-Takahashi [A. Tada and W. Takahashi, Weak and strong convergence theorems for a nonexpansive mapping and an equilibrium problem. J. Optim. Theory Appl. 133 (2007) 359-370], and Plubtieng-Kumam [S. Plubtieng and P. Kumam, Weak convergence theorem for monotone mappings and a countable family of nonexpansive mappings. J. Comput. Appl. Math. (2008) doi:10.1016/j.cam.2008.05.045]. Some of our results are established with weaker assumptions.

8. Characterization of convergence in fuzzy topological spaces

Directory of Open Access Journals (Sweden)

E. Lowen

1985-01-01

Full Text Available In a fuzzy topology on a set X, the limit of a prefilter (i.e. a filter in the lattice [0,1]X is calculated from the fuzzy closure. In this way convergence is derived from a fuzzy topology. In our paper we start with any rule lim which to any prefilter on X assigns, a function lim∈[0,1]X. We give necessary and sufficient conditions for the function →lim in order that it can be derived from a fuzzy topology.

9. Convergence to God?

Science.gov (United States)

Hoyle, F.; Wickramasinghe, N. C.

Astronomical evidence for the omnipresence of microbial life in the galaxy, and mechanisms by which such microbes survive, become amplified and spread, led us naturally to explore the further question: How did the life come into existence in the first place? Attempts to grapple with this problem led us to dismiss the conventional theory of an origin in the primordial oceans as being implausible, and seek ever-widening cosmic horizons for accomplishing the improbable transition from chemistry to biochemistry. Even by extending the setting to encompass the entire universe a superastronomical improbability gap needs to be filled. The role of a "cosmic intelligence" that is somehow involved cannot be excluded on purely logical grounds.

10. Learning by Investing, Embodiment, and Speed of Convergence

DEFF Research Database (Denmark)

Groth, Christian; Wendner, Ronald

This paper sets up a dynamic general equilibrium model to study how the composition of technical progress affects the asymptotic speed of convergence. The following questions are addressed: Will endogenizing a fraction of the productivity increases as coming from learning by investing help...... to generate a low asymptotic speed of convergence in accordance with the empirical evidence? Does it matter whether learning originates in gross or net investment? The answers to both questions turn out to be: yes, a lot. The third question addressed is: Does the speed of convergence significantly depend...... on the degree to which learning by investing takes the embodied form rather than the disembodied form? The answer turns out to be: no. These results point to a speed of convergence on the small side of 2% per year and possibly tending to a lower level in the future due to the rising importance of investment...

11. Trophic convergence drives morphological convergence in marine tetrapods.

Science.gov (United States)

Kelley, Neil P; Motani, Ryosuke

2015-01-01

Marine tetrapod clades (e.g. seals, whales) independently adapted to marine life through the Mesozoic and Caenozoic, and provide iconic examples of convergent evolution. Apparent morphological convergence is often explained as the result of adaptation to similar ecological niches. However, quantitative tests of this hypothesis are uncommon. We use dietary data to classify the feeding ecology of extant marine tetrapods and identify patterns in skull and tooth morphology that discriminate trophic groups across clades. Mapping these patterns onto phylogeny reveals coordinated evolutionary shifts in diet and morphology in different marine tetrapod lineages. Similarities in morphology between species with similar diets-even across large phylogenetic distances-are consistent with previous hypotheses that shared functional constraints drive convergent evolution in marine tetrapods.

12. Minimax Optimal Rates of Convergence for Multicategory Classifications

Institute of Scientific and Technical Information of China (English)

Di Rong CHEN; Xu YOU

2007-01-01

In the problem of classification (or pattern recognition),given a set of n samples,weattempt to construct a classifier gn with a small misclassification error.It is important to study the convergence rates of the misclassification error as n tends to infinity.It is known that such a rate can'texist for the set of all distributions.In this paper we obtain the optimal convergence rates for a classof distributions D(λ,ω) in multicategory classification and nonstandard binary classification.

13. Visualizing the zero order basis of the spectroscopic Hamiltonian.

Science.gov (United States)

Barnes, George L; Kellman, Michael E

2012-01-14

Recent works have shown that a generalization of the spectroscopic effective Hamiltonian can describe spectra in surprising regions, such as isomerization barriers. In this work, we seek to explain why the effective Hamiltonian is successful where there was reason to doubt that it would work at all. All spectroscopic Hamiltonians have an underlying abstract zero-order basis (ZOB) which is the "ideal" basis for a given form and parameterization of the Hamiltonian. Without a physical model there is no way to transform this abstract basis into a coordinate representation. To this end, we present a method of obtaining the coordinate space representation of the abstract ZOB of a spectroscopic effective Hamiltonian. This method works equally well for generalized effective Hamiltonians that encompass above-barrier multiwell behavior, and standard effective Hamiltonians for the vicinity of a single potential minimum. Our approach relies on a set of converged eigenfunctions obtained from a variational calculation on a potential surface. By making a one-to-one correspondence between the energy eigenstates of the effective Hamiltonian and those of the coordinate space Hamiltonian, a physical representation of the abstract ZOB is calculated. We find that the ZOB basis naturally adjusts its complexity depending on the underlying nature of phase space, which allows spectroscopic Hamiltonians to succeed for systems sampling multiple stationary points.

14. Numerical Optimization of converging diverging miniature cavitating nozzles

Science.gov (United States)

Chavan, Kanchan; Bhingole, B.; Raut, J.; Pandit, A. B.

2015-12-01

The work focuses on the numerical optimization of converging diverging cavitating nozzles through nozzle dimensions and wall shape. The objective is to develop design rules for the geometry of cavitating nozzles for desired end-use. Two main aspects of nozzle design which affects the cavitation have been studied i.e. end dimensions of the geometry (i.e. angle and/or curvature of the inlet, outlet and the throat and the lengths of the converging and diverging sections) and wall curvatures(concave or convex). Angle of convergence at the inlet was found to control the cavity growth whereas angle of divergence of the exit controls the collapse of cavity. CFD simulations were carried out for the straight line converging and diverging sections by varying converging and diverging angles to study its effect on the collapse pressure generated by the cavity. Optimized geometry configurations were obtained on the basis of maximum Cavitational Efficacy Ratio (CER)i.e. cavity collapse pressure generated for a given permanent pressure drop across the system. With increasing capabilities in machining and fabrication, it is possible to exploit the effect of wall curvature to create nozzles with further increase in the CER. Effect of wall curvature has been studied for the straight, concave and convex shapes. Curvature has been varied and effect of concave and convex wall curvatures vis-à-vis straight walls studied for fixed converging and diverging angles.It is concluded that concave converging-diverging nozzles with converging angle of 20° and diverging angle of 5° with the radius of curvature 0.03 m and 0.1530 m respectively gives maximum CER. Preliminary experiments using optimized geometry are indicating similar trends and are currently being carried out. Refinements of the CFD technique using two phase flow simulations are planned.

15. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17.

Science.gov (United States)

Miliordos, Evangelos; Xantheas, Sotiris S

2015-06-21

We report MP2 and Coupled Cluster Singles, Doubles, and perturbative Triples [CCSD(T)] binding energies with basis sets up to pentuple zeta quality for the (H2O)m=2-6,8 water clusters. Our best CCSD(T)/Complete Basis Set (CBS) estimates are -4.99 ± 0.04 kcal/mol (dimer), -15.8 ± 0.1 kcal/mol (trimer), -27.4 ± 0.1 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D2d octamer), and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (De) and basis set superposition error-corrected (De (CP)) binding energies recovered with respect to the CBS limit falls into a narrow range on either sides of the CBS limit for each basis set for all clusters. In addition, this range decreases upon increasing the basis set. Relatively accurate estimates (within set) or the "12, 12" (for the AVTZ, AVQZ, and AV5Z sets) mixing ratio between De and De (CP). These mixing rations are determined via a least-mean-squares approach from a dataset that encompasses clusters of various sizes. Based on those findings, we propose an accurate and efficient computational protocol that can be presently used to estimate accurate binding energies of water clusters containing up to 30 molecules (for CCSD(T)) and up to 100 molecules (for MP2).

16. Digital Convergence and Content Regulation

Directory of Open Access Journals (Sweden)

Michael John Starks

2014-12-01

Full Text Available Broadcasting, Press and Internet journalism systems of distribution are converging: the same infrastructure can deliver all three historically separate services. Reception devices mirror this: the Connected TV, the tablet and the smart phone overlap in their functionality. Service overlaps are evident too, with broadcasters providing online and on-demand services and newspapers developing electronic versions. Does this mean that media regulation policies must converge too?My argument is that they should, though only where historically different communications are now fulfilling a similar function, e.g. broadcaster online services and electronic versions of newspapers. Convergence requires a degree of harmonisation and, to this end, I advocate a review of UK broadcasting's 'due impartiality' requirement and of the UK's application of the public service concept. I also argue for independent self-regulation (rather than state-based regulation of non-public-service broadcasting journalism.

17. Order Handling in Convergent Environments

CERN Document Server

Vrtanoski, Jordan

2012-01-01

The rapid development of IT&T technology had big impact on the traditional telecommunications market, transforming it from monopolistic market to highly competitive high-tech market where new services are required to be created frequently. This paper aims to describe a design approach that puts order management process (as part of enterprise application integration) in function of rapid service creation. In the text we will present a framework for collaborative order handling supporting convergent services. The design splits the order handling processes in convergent environments in three business process groups: order capture, order management and order fulfillment. The paper establishes abstract framework for order handling and provides design guidelines for transaction handling implementation based on the checkpoint and inverse command strategy. The proposed design approach is based in a convergent telecommunication environment. Same principles are applicable in solving problems of collaboration in fun...

18. Are China and Europe converging?

Institute of Scientific and Technical Information of China (English)

Bastianin; Andrea; Cattanceo; Cristina; Markandya; Anil

2009-01-01

This analysis aims at giving a flavour of what is happening between the European and Chinese markets with reference to selected energy indicators and economic variables. More precisely the analysis is concerned with the convergence between European countries (EU15 + Norway) and China in terms of both per capita GDP and "sustainability indicators". The variables we refer to as "sustainability indicators" are two: energy intensity (EI) and carbon intensity (CI). The paths of such variables will be investigated both looking at the economy as a whole and by analysing what is happening in three sectors of economic activity, namely industry, agriculture and services. It finds strong evidence of convergence in energy intensity and carbon intensity between the EU and China, with rates fast enough to achieve 90% convergence in a matter of two decades.

19. Distributed Beamforming with Feedback: Convergence Analysis

CERN Document Server

Lin, C; Meyn, S

2008-01-01

The focus of this work is on the analysis of transmit beamforming schemes with a low-rate feedback link in wireless sensor/relay networks, where nodes in the network need to implement beamforming in a distributed manner. Specifically, the problem of distributed phase alignment is considered, where neither the transmitters nor the receiver has perfect channel state information, but there is a low-rate feedback link from the receiver to the transmitters. In this setting, a framework for systematically analyzing the performance of a general set of distributed beamforming schemes is proposed. To illustrate the advantage of this framework, a simple adaptive distributed beamforming scheme that was recently proposed by Mudambai et al. is studied. Two important properties for the received signal magnitude function are derived. Using these properties and the systematic framework, it is shown that the adaptive distributed beamforming scheme converges both in probability and in mean. Furthermore, it is established that ...

20. Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations.

Science.gov (United States)

Nori-Shargh, Davood; Mousavi, Seiedeh Negar; Kayi, Hakan

2014-05-01

Complete basis set CBS-4, hybrid-density functional theory (hybrid-DFT: B3LYP/6-311+G**) based methods and natural bond orbital (NBO) interpretations have been used to examine the contributions of the hyperconjugative, electrostatic, and steric effects on the conformational behaviors of trans-2,3-dihalo-1,4-diselenane [halo = F (1), Cl (2), Br (3)] and trans-2,5-dihalo-1,4-diselenane [halo = F (4), Cl (5), Br (6)]. Both levels of theory showed that the axial conformation stability, compared to its corresponding equatorial conformation, decreases from compounds 1 → 3 and 4 → 6. Based on the results obtained from the NBO analysis, there are significant anomeric effects for compounds 1-6. The anomeric effect associated with the electron delocalization is in favor of the axial conformation and increases from compounds 1 → 3 and 4 → 6. On the other hand, dipole moment differences between the axial and equatorial conformations [Δ(μ(eq)-μ(ax)] decrease from compounds 1 → 3. Although Δ(μ(eq)-μ(ax)) parameter decreases from compound 1 to compound 3, the dipole moment values of the axial conformations are smaller than those of their corresponding equatorial conformations. Therefore, the anomeric effect associated with the electron delocalizations (for halogen-C-Se segments) and the electrostatic model associated with the dipole-dipole interactions fail to account for the increase of the equatorial conformations stability on going from compound 1 to compound 3. Since there is no dipole moment for the axial and equatorial conformations of compounds 4-6, consequently, the conformational preferences in compounds 1-6 is in general dictated by the steric hindrance factor associated with the 1,3-syn-axial repulsions. Importantly, the CBS-4 results show that the entropy difference (∆S) between the equatorial axial conformations increases from compounds 1 → 3 and 4 → 6. This fact can be explained by the anomeric effect associated

1. International Accounting Convergence in the Field of Fair Value Measurement

Directory of Open Access Journals (Sweden)

Diana Cozma Ighian

2015-09-01

Full Text Available The investors’ desire for high-quality, internationally comparable financial information that is useful for decision-making in increasingly global capital markets imposed an international convergence, the ultimate goal of which is a single set of international accounting standards that companies worldwide would use for both domestic and cross-border financial reporting. The guidance, set out in IFRS 13 Fair Value Measurement and the update to Topic 820 (formerly referred to as SFAS 157, completes a major project of the boards’ joint work to improve IFRSs and US GAAP and to bring about their convergence. This article describes the controversial history of fair value measurement and the main novelties in the field of fair value measurement, arising from the international convergence process.

2. Uniform convergence of Vapnik--Chervonenkis classes under ergodic sampling

CERN Document Server

2010-01-01

We show that if $\\mathcal{X}$ is a complete separable metric space and $\\mathcal{C}$ is a countable family of Borel subsets of $\\mathcal{X}$ with finite VC dimension, then, for every stationary ergodic process with values in $\\mathcal{X}$, the relative frequencies of sets $C\\in\\mathcal{C}$ converge uniformly to their limiting probabilities. Beyond ergodicity, no assumptions are imposed on the sampling process, and no regularity conditions are imposed on the elements of $\\mathcal{C}$. The result extends existing work of Vapnik and Chervonenkis, among others, who have studied uniform convergence for i.i.d. and strongly mixing processes. Our method of proof is new and direct: it does not rely on symmetrization techniques, probability inequalities or mixing conditions. The uniform convergence of relative frequencies for VC-major and VC-graph classes of functions under ergodic sampling is established as a corollary of the basic result for sets.

3. Optimality Conditions and Finite Convergence of Lasserre's Hierarchy

CERN Document Server

Nie, Jiawang

2012-01-01

Lasserre's hierarchy is a sequence of semidefinite relaxations for solving polynomial optimization problems globally. This paper studies the relationship between optimality conditions in nonlinear programming theory and finite convergence of Lasserre's hierarchy. Our main results are: i) Lasserre's hierarchy has finite convergence when the constraint qualification, strict complementarity and second order sufficiency conditions hold at every global minimizer, under the standard archimedean assumption; ii) these optimality conditions are all satisfied at every local minimizer if a finite set of polynomials, which are in the coefficients of input polynomials, do not vanish at the input data (i.e., they hold in a Zariski open set). This implies that Lasserre's hierarchy has finite convergence generically.

4. Biomedical engineering frontier research and converging technologies

CERN Document Server

Jun, Ho-Wook; Shin, Jennifer; Lee, SangHoon

2016-01-01

This book provides readers with an integrative overview of the latest research and developments in the broad field of biomedical engineering. Each of the chapters offers a timely review written by leading biomedical engineers and aims at showing how the convergence of scientific and engineering fields with medicine has created a new basis for practically solving problems concerning human health, wellbeing and disease. While some of the latest frontiers of biomedicine, such as neuroscience and regenerative medicine, are becoming increasingly dependent on new ideas and tools from other disciplines, the paradigm shift caused by technological innovations in the fields of information science, nanotechnology, and robotics is opening new opportunities in healthcare, besides dramatically changing the ways we actually practice science. At the same time, a new generation of engineers, fluent in many different scientific “languages,” is creating entirely new fields of research that approach the “old” questions f...

5. Explicitly correlated atomic orbital basis second order Møller-Plesset theory.

Science.gov (United States)

Hollman, David S; Wilke, Jeremiah J; Schaefer, Henry F

2013-02-14

The scope of problems treatable by ab initio wavefunction methods has expanded greatly through the application of local approximations. In particular, atomic orbital (AO) based wavefunction methods have emerged as powerful techniques for exploiting sparsity and have been applied to biomolecules as large as 1707 atoms [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. 136, 144107 (2012)]. Correlated wavefunction methods, however, converge notoriously slowly to the basis set limit and, excepting the use of large basis sets, will suffer from a severe basis set incompleteness error (BSIE). The use of larger basis sets is prohibitively expensive for AO basis methods since, for example, second-order Møller-Plesset perturbation theory (MP2) scales linearly with the number of atoms, but still scales as O(N(5)) in the number of functions per atom. Explicitly correlated F12 methods have been shown to drastically reduce BSIE for even modestly sized basis sets. In this work, we therefore explore an atomic orbital based formulation of explicitly correlated MP2-F12 theory. We present working equations for the new method, which produce results identical to the widely used molecular orbital (MO) version of MP2-F12 without resorting to a delocalized MO basis. We conclude with a discussion of several possible approaches to a priori screening of contraction terms in our method and the prospects for a linear scaling implementation of AO-MP2-F12. The discussion includes concrete examples involving noble gas dimers and linear alkane chains.

6. COSMIC REIONIZATION ON COMPUTERS: NUMERICAL AND PHYSICAL CONVERGENCE

Energy Technology Data Exchange (ETDEWEB)

Gnedin, Nickolay Y., E-mail: gnedin@fnal.gov [Particle Astrophysics Center, Fermi National Accelerator Laboratory, Batavia, IL 60510 (United States); Kavli Institute for Cosmological Physics, University of Chicago, Chicago, IL 60637 (United States); Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637 (United States)

2016-04-10

In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce a weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite-resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ∼20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, such as stellar masses and metallicities. Yet other properties of model galaxies, for example, their H i masses, are recovered in the weakly converged runs only within a factor of 2.

7. The IASB and FASB Convergence Process: Current Developments

Directory of Open Access Journals (Sweden)

Saher Aqel

2012-04-01

Full Text Available The importance of harmonization of accounting atandards is now widely accepted all over the world. The increased international movement of investments has strongly forces the harmonization of the various national accounting standards in a uniform financial reporting system accepted worldwide. Recently the Securities and Exchange Commission has agreed to remove the requirement international firms reporting under International Financial Reporting Standards (IFRS and listed in the U.S to provide reconciliation to U.S. Generally Accepted Accounting Principles (GAAP. This recent move of the Securities and Exchange Commission indicate that U.S. financial reporting is likely to converge with IFRS in the near future. The International Accounting Standards Board (IASB and the Financial Accounting Standards Board (FASB are currently working together so as to converge their existing accounting standards into a common set of international accounting standards. The objective of this paper is to discuss the FASB and IASB convergence process by addressing current developments regarding significant topics that were deemed critical to this convergence. The convergence of GAAP and IFRS seems inevitable. Mixed opinions have been voiced about this convergence process. Many have begun to consider obstacles that is possible to lay ahead as well as the possible costs and benefits of such a move to the IFRS .

8. A correlated basis-function description of 16O with realistic interactions

Science.gov (United States)

Boscá, M. C.

1994-01-01

The correlated basis-function theory is applied at the lowest order to analyze the ground state and low-energy spectrum of the 16O nucleus. Results are quoted for both the Urbana and the Argonne υ 14 nucleon-nucleon interactions. The work includes state-dependent correlations and their radial components are determined by solving a set of Euler-Lagrange equations. The matrix elements are computed by using a cluster expansion and the sequential condition is imposed in order to insure convergence. The results clearly disagree with the experimental values.

9. Privatization, convergence, and institutional autonomy

NARCIS (Netherlands)

Rooijen, van M.

2011-01-01

Some of the trends incoming for 2011 – greater institutional autonomy, public/private convergence, entrepreneurial management, civic engagement – suggest innovation for hard times, with socio-economic and political rationales increasingly driving borderless developments. Others – open learning and h

10. Convergence analysis of cautious control

Institute of Scientific and Technical Information of China (English)

ZHANG Yanxia; GUO Lei

2006-01-01

In this paper, we present a theoretical analysis on stability and convergence of the cautious control, which has advantages over the traditional certainty equivalence adaptive control, since it takes the parameter estimation error into account in the design,and is also one-step-ahead optimal in the mean square sense under Gaussian assumptions.

11. Financial Development and Convergence Clubs

NARCIS (Netherlands)

N. Basturk (Nalan); R. Paap (Richard); D.J.C. van Dijk (Dick)

2010-01-01

textabstractThis paper studies the economic development process, measured by Gross Domestic Product (GDP), for a large panel of countries. We propose a methodology that identifies groups of countries (convergence clubs) that show similar GDP structures, while allowing for changes in club membersh

12. Industrial Evolution Through Complementary Convergence

DEFF Research Database (Denmark)

Frøslev Christensen, Jens

2011-01-01

The article addresses the dynamics through which product markets become derailed from early product life cycle (PLC)-tracks and engaged in complementary convergence with other product markets or industries. We compare and contrast the theories that can explain, respectively, the PLC...

13. Convergence of a Catalan Series

Science.gov (United States)

Koshy, Thomas; Gao, Zhenguang

2012-01-01

This article studies the convergence of the infinite series of the reciprocals of the Catalan numbers. We extract the sum of the series as well as some related ones, illustrating the power of the calculus in the study of the Catalan numbers.

14. Digital Convergence and Content Regulation

NARCIS (Netherlands)

Starks, Michael John

2014-01-01

abstractBroadcasting, Press and Internet journalism systems of distribution are converging: the same infrastructure can deliver all three historically separate services. Reception devices mirror this: the Connected TV, the tablet and the smart phone overlap in their functionality. Service overlaps a

15. Exponential convergence rate in entropy

Institute of Scientific and Technical Information of China (English)

Mu-Fa Chen

2007-01-01

The exponential convergence rate in entropy is studied for symmetric forms, with a specia! attention to the Markov chain with a state space having two points only. Some upper and lower bounds of the rate are obtained and five examples with precise or qualitatively exact estimates are presented.

16. Converge, Version 3.0

Directory of Open Access Journals (Sweden)

1993-01-01

Full Text Available Although intended for college teachers/students, Converge presents a feature that may interest all scientists: it allows an easy export of graphic files to most known word processors, specifically to the ℙ, Version 2.1, a powerful WYSIWYG mathematical word processor.

17. Is the environmental performance of industrialized countries converging? A 'SURE' approach to testing for convergence

Energy Technology Data Exchange (ETDEWEB)

Camarero, Mariam [Departamento de Economia. Universidad Jaume I. Campus del Riu Sec. 12071 Castellon (Spain); Picazo-Tadeo, Andres J. [Departamento de Economia Aplicada II. Universidad de Valencia. Avda. dels Tarongers s/n. 46022 Valencia (Spain); Tamarit, Cecilio [Departamento de Economia Aplicada II. Universidad de Valencia. Avda dels Tarongers s/n. 46022 Valencia (Spain)

2008-07-15

In this paper, we test for convergence in the environmental performance of a sample of OECD countries, with data ranging from 1971 to 2002. First, we use Data Envelopment Analysis (DEA) to compute two environmental performance indicators (EPIs) in the production theory framework. Second, we propose the use of a sequential multivariate approach to test for convergence in environmental performance. These tests allow us to reconcile the time series literature with the cross-sectional dimension, which is basic when testing for convergence in regional blocs. The SURE technique is used, which allows for the existence of correlations across the series without imposing a common speed of mean reversion. The empirical results show that the group of countries as a whole, as well as the majority of countries considered on an individual basis (results for some countries vary between EPIs), are catching-up with Switzerland (the benchmark country). (author)

18. Convergence of the Ces(a)ro Mean for Rational Orthonormal Bases

Institute of Scientific and Technical Information of China (English)

Ying Xiong FU; Luo Qing LI

2009-01-01

This paper deals with the convergence of the Cesaro mean for the rational orthonormal bases. Provided the set of zeroes of rational orthonormal bases is formed by a periodic repetition of the same finite sequence, the explicit expression of so-called block-Fejer kernel is available, and some properties of the block-Fejer kernel are discussed. Based on the convergence of the block-Cesaro mean, the convergence of Cesaro mean is also provided.

19. A convergence theorem for asymptotic expansions of Feynman amplitudes

Energy Technology Data Exchange (ETDEWEB)

Mabouisson, A.P.C. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

1999-06-01

The Mellin representations of Feynman integrals is revisited. From this representation, and asymptotic expansion for generic Feynman amplitudes, for any set of invariants going to zero or to {infinity}, may be obtained. In the case of all masses going to zero in Euclidean metric, we show that the truncated expansion has a rest compatible with convergence of the series. (author)

20. On the convergence of cluster expansions for polymer gases

NARCIS (Netherlands)

Fernandez, R.; Bissacot, R.; Procacci, A.

2010-01-01

We compare the different convergence criteria available for cluster expansions of polymer gases subjected to hard-core exclusions, with emphasis on polymers defined as finite subsets of a countable set (e.g. contour expansions and more generally high- and lowtemperature expansions). In order of incr

1. Two-Scale Convergence of Unsteady Stokes Type Equations

CERN Document Server

Signing, Lazarus

2011-01-01

In this paper we study the homogenization of unsteady Stokes type equations in the periodic setting. The usual Laplace operator involved in the classical Stokes equations is here replaced by a linear elliptic differential operator of divergence form with periodically oscillating coefficients. Our mean tool is the well known two-scale convergence method.

2. Strong convergence theorems for maximal monotone mappings in Banach spaces

Science.gov (United States)

Zegeye, Habtu

2008-07-01

Let E be a uniformly convex and 2-uniformly smooth real Banach space with dual E*. Let be a Lipschitz continuous monotone mapping with A-1(0)[not equal to][empty set]. For given u,x1[set membership, variant]E, let {xn} be generated by the algorithm xn+1:=[beta]nu+(1-[beta]n)(xn-[alpha]nAJxn), n[greater-or-equal, slanted]1, where J is the normalized duality mapping from E into E* and {[lambda]n} and {[theta]n} are real sequences in (0,1) satisfying certain conditions. Then it is proved that, under some mild conditions, {xn} converges strongly to x*[set membership, variant]E where Jx*[set membership, variant]A-1(0). Finally, we apply our convergence theorems to the convex minimization problems.

3. On fuzzy almost continuous convergence in fuzzy function spaces

Directory of Open Access Journals (Sweden)

A.I. Aggour

2013-10-01

Full Text Available In this paper, we study the fuzzy almost continuous convergence of fuzzy nets on the set FAC(X, Y of all fuzzy almost continuous functions of a fuzzy topological space X into another Y. Also, we introduce the notions of fuzzy splitting and fuzzy jointly continuous topologies on the set FAC(X, Y and study some of its basic properties.

4. International Accounting Convergence in the Field of Fair Value Measurement

OpenAIRE

Diana Cozma Ighian

2015-01-01

The investors’ desire for high-quality, internationally comparable financial information that is useful for decision-making in increasingly global capital markets imposed an international convergence, the ultimate goal of which is a single set of international accounting standards that companies worldwide would use for both domestic and cross-border financial reporting. The guidance, set out in IFRS 13 Fair Value Measurement and the update to Topic 820 (formerly referred to as SFAS 157), comp...

5. Convergence of some leader election algorithms

Directory of Open Access Journals (Sweden)

Svante Janson

2008-08-01

Full Text Available We start with a set of n players. With some probability P(n,k, we kill n-k players; the other ones stay alive, and we repeat with them. What is the distribution of the number X n of phases (or rounds before getting only one player? We present a probabilistic analysis of this algorithm under some conditions on the probability distributions P(n,k, including stochastic monotonicity and the assumption that roughly a fixed proportion α of the players survive in each round. We prove a kind of convergence in distribution for X n - log 1/α n; as in many other similar problems there are oscillations and no true limit distribution, but suitable subsequences converge, and there is an absolutely continuous random variable Z such that d(X n, ⌈Z+ log 1/α n⌉→0, where d is either the total variation distance or the Wasserstein distance. Applications of the general result include the leader election algorithm where players are eliminated by independent coin tosses and a variation of the leader election algorithm proposed by W.R. Franklin 1982. We study the latter algorithm further, including numerical results.

6. Proliferating Connections and Communicating Convergence

Directory of Open Access Journals (Sweden)

Aylish Wood

2008-01-01

Full Text Available In this paper I use the work of Niklas Luhmann to explore what pressure the concept of convergence exerts over how we communicate about the changing expressive practices of digital games following the emergence of digital technologies. My claim will be that in its current form, convergence privileges either the human users of technological platforms, or the combination of aesthetic conventions from different media what connects is either the user or the aesthetic code. While neither of these two positions would be likely to deny a reliance on the interplay between humans and technologies, such an interplay is taken for granted rather than explored. By using Luhmann’s version of systems theory, I argue that we can more effectively grasp the interplay of human and technological participants by understanding their combined roles in changing expressive practices.

7. Concept Convergence in Empirical Domains

Science.gov (United States)

Ontañón, Santiago; Plaza, Enric

How to achieve shared meaning is a significant issue when more than one intelligent agent is involved in the same domain. We define the task of concept convergence, by which intelligent agents can achieve a shared, agreed-upon meaning of a concept (restricted to empirical domains). For this purpose we present a framework that, integrating computational argumentation and inductive concept learning, allows a pair of agents to (1) learn a concept in an empirical domain, (2) argue about the concept's meaning, and (3) reach a shared agreed-upon concept definition. We apply this framework to marine sponges, a biological domain where the actual definitions of concepts such as orders, families and species are currently open to discussion. An experimental evaluation on marine sponges shows that concept convergence is achieved, within a reasonable number of interchanged arguments, and reaching short and accurate definitions (with respect to precision and recall).

8. Convergence theorems for fixed points of demicontinuous pseudocontractive mappings

Directory of Open Access Journals (Sweden)

Chidume CE

2005-01-01

Full Text Available Let be an open subset of a real uniformly smooth Banach space . Suppose is a demicontinuous pseudocontractive mapping satisfying an appropriate condition, where denotes the closure of . Then, it is proved that (i for every ; (ii for a given , there exists a unique path , , satisfying . Moreover, if or there exists such that the set is bounded, then it is proved that, as , the path converges strongly to a fixed point of . Furthermore, explicit iteration procedures with bounded error terms are proved to converge strongly to a fixed point of .

9. Optimality Functions and Lopsided Convergence

Science.gov (United States)

2015-03-16

Problems involving functions defined in terms of integrals or optimization problems (as the maxi - mization in Example 3), functions defined on infinite...optimization methods in finite time. The key technical challenge associate with the above scheme is to establish ( weak ) consistency. In the next...Theorem 4.3. In view of this result, it is clear that ( weak ) consistency will be ensured by epi-convergence of the approximating objective functions and

10. ACCOUNTING CONVERGENCE ON ECONOMIC CRISIS

Directory of Open Access Journals (Sweden)

HOLBAN ONCIOIU IONICA

2010-12-01

Full Text Available If normalization accounting is the process of harmonizing the presentation of financial statements, accounting methods and terminology, accounting convergence is the process by which accounting standards are developed in a way that is able to lead to the same fact or purpose, by highlighting the similarity of national - regional - international. This paper put in light the importance of the normalization and harmonization process, what its done in and what we have to do for that in Romania.

11. Regional GDP Convergence in the European Regions in the light of the Economic Recession

DEFF Research Database (Denmark)

Sørensen, Nils Karl; Cornett, Andreas P.

2014-01-01

This article investigates the implications of the slowdown of the European economies since 2007 on the process of GDP convergence at the regional NUTS 2 level. We use a nominal data set on GPD per capita divided into the periods 1995-2006 and 2007-2010. Using the notion of β-convergence we find...

12. Surface meshing with curvature convergence

KAUST Repository

Li, Huibin

2014-06-01

Surface meshing plays a fundamental role in graphics and visualization. Many geometric processing tasks involve solving geometric PDEs on meshes. The numerical stability, convergence rates and approximation errors are largely determined by the mesh qualities. In practice, Delaunay refinement algorithms offer satisfactory solutions to high quality mesh generations. The theoretical proofs for volume based and surface based Delaunay refinement algorithms have been established, but those for conformal parameterization based ones remain wide open. This work focuses on the curvature measure convergence for the conformal parameterization based Delaunay refinement algorithms. Given a metric surface, the proposed approach triangulates its conformal uniformization domain by the planar Delaunay refinement algorithms, and produces a high quality mesh. We give explicit estimates for the Hausdorff distance, the normal deviation, and the differences in curvature measures between the surface and the mesh. In contrast to the conventional results based on volumetric Delaunay refinement, our stronger estimates are independent of the mesh structure and directly guarantee the convergence of curvature measures. Meanwhile, our result on Gaussian curvature measure is intrinsic to the Riemannian metric and independent of the embedding. In practice, our meshing algorithm is much easier to implement and much more efficient. The experimental results verified our theoretical results and demonstrated the efficiency of the meshing algorithm. © 2014 IEEE.

13. User Configurations and Convergence in Consumer Electronics

DEFF Research Database (Denmark)

Jørgensen, Ulrik

2000-01-01

Convergence has been a technical fix motivated by the digital developments in media technologies.......Convergence has been a technical fix motivated by the digital developments in media technologies....

14. CONVERGENCE THEOREMS FOR THE AOR METHOD

Institute of Scientific and Technical Information of China (English)

黄廷祝; 王广彬

2002-01-01

Practical sufficient conditions for the convergence of the AOR method and a practical sufficient condition for H-matrices are studied. The obtained convergence conditions suited to matrices which need not to be diagonally dominant.

15. Convergence of recursive functions on computers

Directory of Open Access Journals (Sweden)

Erivelton Geraldo Nepomuceno

2014-10-01

Full Text Available A theorem is presented which has applications in the numerical computation of fixed points of recursive functions. If a sequence of functions {f(n} is convergent on a metric space I ⊆ ℝ, then it is possible to observe this behaviour on the set ⊂ ℚ of all numbers represented in a computer. However, as is not complete, the representation of f(n on is subject to an error. Then f(n and f(m are considered equal when its differences computed on are equal or lower than the sum of error of each f(n and f(m. An example is given to illustrate the use of the theorem.

16. Fiscal Convergence in an Enlarged European Union

Directory of Open Access Journals (Sweden)

Georgeta VINTILĂ

2014-02-01

Full Text Available Taxation convergence in the European Union has always been a heatedly debated issue, and it has constantly resurfaced to the limelight as more and more fiscal directive proposals are being discussed. The current study is an analysis of the evolution of taxation convergence tendencies within the European Union in recent years, using sigma-convergence and cluster analysis. Our goal is to analyze the fiscal convergence trends in the context of European Union enlargement over the last two decades.

17. A fast algorithm for nonnegative matrix factorization and its convergence.

Science.gov (United States)

Li, Li-Xin; Wu, Lin; Zhang, Hui-Sheng; Wu, Fang-Xiang

2014-10-01

Nonnegative matrix factorization (NMF) has recently become a very popular unsupervised learning method because of its representational properties of factors and simple multiplicative update algorithms for solving the NMF. However, for the common NMF approach of minimizing the Euclidean distance between approximate and true values, the convergence of multiplicative update algorithms has not been well resolved. This paper first discusses the convergence of existing multiplicative update algorithms. We then propose a new multiplicative update algorithm for minimizing the Euclidean distance between approximate and true values. Based on the optimization principle and the auxiliary function method, we prove that our new algorithm not only converges to a stationary point, but also does faster than existing ones. To verify our theoretical results, the experiments on three data sets have been conducted by comparing our proposed algorithm with other existing methods.

18. A Rapidly Convergence Algorithm for Linear Search and its Application

Institute of Scientific and Technical Information of China (English)

Jianliang Li; Hua Zhu; Xianzhong Zhou; Wenjing Song

2006-01-01

The essence of the linear search is one-dimension nonlinear minimization problem, which is an important part of the multi-nonlinear optimization, it will be spend the most of operation count for solving optimization problem. To improve the efficiency, we set about from quadratic interpolation, combine the adwantage of the quadratic convergence rate of Newton's method and adopt the idea of Anderson-Bj(o)rck extrapolation, then we present a rapidly convergence algorithm and give its corresponding convergence conclusions. Finally we did the numerical experiments with the some well-known test functions for optimization and the application test of the ANN learning examples. The experiment results showed the validity of the algorithm.

19. Adapting Predictive Feedback Chaos Control for Optimal Convergence Speed

CERN Document Server

Bick, Christian; Kolodziejski, Christoph

2012-01-01

Stabilizing unstable periodic orbits in a chaotic invariant set not only reveals information about its structure but also leads to various interesting applications. For the successful application of a chaos control scheme, convergence speed is of crucial importance. Here we present a predictive feedback chaos control method that adapts a control parameter online to yield optimal asymptotic convergence speed. We study the adaptive control map both analytically and numerically and prove that it converges at least linearly to a value determined by the spectral radius of the control map at the periodic orbit to be stabilized. The method is easy to implement algorithmically and may find applications for adaptive online control of biological and engineering systems.

20. Matricial bridges for "Matrix algebras converge to the sphere"

CERN Document Server

Rieffel, Marc A

2015-01-01

In the high-energy quantum-physics literature one finds statements such as "matrix algebras converge to the sphere". Earlier I provided a general setting for understanding such statements, in which the matrix algebras are viewed as quantum metric spaces, and convergence is with respect to a quantum Gromov-Hausdorff-type distance. In the present paper, as preparation of discussing similar statements for convergence of "vector bundles" over matrix algebras to vector bundles over spaces, we introduce and study suitable matrix-norms for matrix algebras and spaces. Very recently Latremoliere introduced an improved quantum Gromov-Hausdorff-type distance between quantum metric spaces. We use it throughout this paper. To facilitate the calculations we introduce and develop a general notion of "bridges with conditional expectations".

1. TAUBERIAN THEOREMS FOR WEAK ALMOST CONVERGENT FUNCTIONS

Institute of Scientific and Technical Information of China (English)

Meng-Kuang Kuo

2011-01-01

The almost convergent function which was introduced by Raimi [6] and dis- cussed by Ho [4], Das and Nanda [2, 3], is the continuous analogue of almost convergent sequences (see [5]). In this paper, we establish the Tauberian conditions and the Cauchy criteria for weak almost convergent functions on R2+.

2. Convergence analysis of combinations of different methods

Energy Technology Data Exchange (ETDEWEB)

Kang, Y. [Clarkson Univ., Potsdam, NY (United States)

1994-12-31

This paper provides a convergence analysis for combinations of different numerical methods for solving systems of differential equations. The author proves that combinations of two convergent linear multistep methods or Runge-Kutta methods produce a new convergent method of which the order is equal to the smaller order of the two original methods.

3. Effective field theory in the harmonic-oscillator basis

CERN Document Server

Binder, S; Hagen, G; Papenbrock, T; Wendt, K A

2015-01-01

We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared convergence can be achieved by enlarging the model space for the kinetic energy. We derive useful analytical expressions for an exact and efficient calculation of matrix elements. By fitting to realistic phase shifts and deuteron data we construct an effective interaction from chiral EFT at next-to-leading order. Many-body coupled-cluster calculations of nuclei up to 132Sn exhibit a fast convergence of ground-state energies and radii in feasible model spaces.

4. Sparse-grid, reduced-basis Bayesian inversion: Nonaffine-parametric nonlinear equations

Energy Technology Data Exchange (ETDEWEB)

Chen, Peng, E-mail: peng@ices.utexas.edu [The Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 East 24th Street, Stop C0200, Austin, TX 78712-1229 (United States); Schwab, Christoph, E-mail: christoph.schwab@sam.math.ethz.ch [Seminar für Angewandte Mathematik, Eidgenössische Technische Hochschule, Römistrasse 101, CH-8092 Zürich (Switzerland)

2016-07-01

We extend the reduced basis (RB) accelerated Bayesian inversion methods for affine-parametric, linear operator equations which are considered in [16,17] to non-affine, nonlinear parametric operator equations. We generalize the analysis of sparsity of parametric forward solution maps in [20] and of Bayesian inversion in [48,49] to the fully discrete setting, including Petrov–Galerkin high-fidelity (“HiFi”) discretization of the forward maps. We develop adaptive, stochastic collocation based reduction methods for the efficient computation of reduced bases on the parametric solution manifold. The nonaffinity and nonlinearity with respect to (w.r.t.) the distributed, uncertain parameters and the unknown solution is collocated; specifically, by the so-called Empirical Interpolation Method (EIM). For the corresponding Bayesian inversion problems, computational efficiency is enhanced in two ways: first, expectations w.r.t. the posterior are computed by adaptive quadratures with dimension-independent convergence rates proposed in [49]; the present work generalizes [49] to account for the impact of the PG discretization in the forward maps on the convergence rates of the Quantities of Interest (QoI for short). Second, we propose to perform the Bayesian estimation only w.r.t. a parsimonious, RB approximation of the posterior density. Based on the approximation results in [49], the infinite-dimensional parametric, deterministic forward map and operator admit N-term RB and EIM approximations which converge at rates which depend only on the sparsity of the parametric forward map. In several numerical experiments, the proposed algorithms exhibit dimension-independent convergence rates which equal, at least, the currently known rate estimates for N-term approximation. We propose to accelerate Bayesian estimation by first offline construction of reduced basis surrogates of the Bayesian posterior density. The parsimonious surrogates can then be employed for online data

5. Ecomorphological convergence in planktivorous surgeonfishes

KAUST Repository

Friedman, S. T.

2016-01-26

© 2016 European Society For Evolutionary Biology. Morphological convergence plays a central role in the study of evolution. Often induced by shared ecological specialization, homoplasy hints at underlying selective pressures and adaptive constraints that deterministically shape the diversification of life. Although midwater zooplanktivory has arisen in adult surgeonfishes (family Acanthuridae) at least four independent times, it represents a clearly specialized state, requiring the capacity to swiftly swim in midwater locating and sucking small prey items. Whereas this diet has commonly been associated with specific functional adaptations in fishes, acanthurids present an interesting case study as all nonplanktivorous species feed by grazing on benthic algae and detritus, requiring a vastly different functional morphology that emphasizes biting behaviours. We examined the feeding morphology in 30 acanthurid species and, combined with a pre-existing phylogenetic tree, compared the fit of evolutionary models across two diet regimes: zooplanktivores and nonzooplanktivorous grazers. Accounting for phylogenetic relationships, the best-fitting model indicates that zooplanktivorous species are converging on a separate adaptive peak from their grazing relatives. Driving this bimodal landscape, zooplanktivorous acanthurids tend to develop a slender body, reduced facial features, smaller teeth and weakened jaw adductor muscles. However, despite these phenotypic changes, model fitting suggests that lineages have not yet reached the adaptive peak associated with plankton feeding even though some transitions appear to be over 10 million years old. These findings demonstrate that the selective demands of pelagic feeding promote repeated - albeit very gradual - ecomorphological convergence within surgeonfishes, while allowing local divergences between closely related species, contributing to the overall diversity of the clade. Journal of Evolutionary Biology

6. SCORE DIGITAL TECHNOLOGY: THE CONVERGENCE

Directory of Open Access Journals (Sweden)

Chernyshov Alexander V.

2013-12-01

Full Text Available Explores the role of digital scorewriters in today's culture, education, and music industry and media environment. The main principle of the development of software is not only publishing innovation (relating to the sheet music, and integration into the area of composition, arrangement, education, creative process for works based on digital technology (films, television and radio broadcasting, Internet, audio and video art. Therefore the own convergence of musically-computer technology is a total phenomenon: notation program combined with means MIDI-sequencer, audio and video editor. The article contains the unique interview with the creator of music notation processors.

7. Infrared and ultraviolet cutoffs in variational calculations with a harmonic oscillator basis

CERN Document Server

Coon, Sidney A

2013-01-01

I abstract from a recent publication [1] the motivations for, analysis in and conclusions of a study of the ultraviolet and infrared momentum regulators induced by the necessary truncation of the model spaces formed by a variational trial wave function. This trial function is built systematically from a complete set of many-body basis states based upon three-dimensional harmonic oscillator (HO) functions. Each model space is defined by a truncation of the expansion characterized by a counting number (N) and by the intrinsic scale ($\\hbar\\omega$) of the HO basis. Extending both the uv cutoff to infinity and the ir cutoff to zero is prescribed for a converged calculation. In [1] we established practical procedures which utilize these regulators to obtain the extrapolated result from sequences of calculations with model spaces. Finally, I update this subject by mentioning recent work on our extrapolation prescriptions which have appeared since the submission of [1]. The numerical example chosen for this contribu...

8. Convergence Theorems for a Common Point of Solutions of Equilibrium and Fixed Point of Relatively Nonexpansive Multivalued Mapping Problems

Directory of Open Access Journals (Sweden)

H. Zegeye

2012-01-01

Full Text Available We introduce an iterative process which converges strongly to a common point of set of solutions of equilibrium problem and set of fixed points of finite family of relatively nonexpansive multi-valued mappings in Banach spaces.

9. Convergence and fluctuations of Regularized Tyler estimators

KAUST Repository

Kammoun, Abla

2015-10-26

This article studies the behavior of regularized Tyler estimators (RTEs) of scatter matrices. The key advantages of these estimators are twofold. First, they guarantee by construction a good conditioning of the estimate and second, being a derivative of robust Tyler estimators, they inherit their robustness properties, notably their resilience to the presence of outliers. Nevertheless, one major problem that poses the use of RTEs in practice is represented by the question of setting the regularization parameter p. While a high value of p is likely to push all the eigenvalues away from zero, it comes at the cost of a larger bias with respect to the population covariance matrix. A deep understanding of the statistics of RTEs is essential to come up with appropriate choices for the regularization parameter. This is not an easy task and might be out of reach, unless one considers asymptotic regimes wherein the number of observations n and/or their size N increase together. First asymptotic results have recently been obtained under the assumption that N and n are large and commensurable. Interestingly, no results concerning the regime of n going to infinity with N fixed exist, even though the investigation of this assumption has usually predated the analysis of the most difficult N and n large case. This motivates our work. In particular, we prove in the present paper that the RTEs converge to a deterministic matrix when n → ∞ with N fixed, which is expressed as a function of the theoretical covariance matrix. We also derive the fluctuations of the RTEs around this deterministic matrix and establish that these fluctuations converge in distribution to a multivariate Gaussian distribution with zero mean and a covariance depending on the population covariance and the parameter.

10. Technological innovation and convergent journalism. Case study on the transformation process of Bavaria’s public broadcasting service

Directory of Open Access Journals (Sweden)

Klaus MEIER

2017-01-01

Full Text Available As a consequence of technological innovations and their social utilisation, media organisations and newsrooms are undergoing a fundamental transformation process. This article analyses the interrelations between technological innovations and the challenges of convergent journalism. Studies conducted on newsroom convergence to date set out from one-sided influences: They investigated the extent to which technical innovations determine the newsrooms, or whether journalistic structures and long-range trends are so strong as to largely obstruct the adoption of new technologies in journalism. Therefore technology — especially in studies carried out on newsroom convergence — is considered as an influencing factor on somehow resisting or non-resisting newsrooms. We broaden the scope of this investigation by considering that any such influence might not come exclusively from technology, but that impulses can come also from innovative newsrooms: technological gaps, wishes and obstacles are identified from the journalist's viewpoint and brought to the attention of the developers of newsroom technologies — on the basis of empirical research findings from a case study of Bavaria’s public broadcasting service, Bayerischer Rundfunk (BR. With its 5.000 employees, BR is one of Germany's largest media organisations. It is undergoing a fundamental and long-term convergence process. A variety of gaps, problems and wishes came to light from 25 in-depth interviews with journalists working on innovative projects. For example, criticism is expressed of complicated, partly unknown or non-existent networking of cross-media production systems. There is a desire for the increased use of consumer devices like smartphones in professional news production. There exists a creative potential for innovative solutions, but these are not comprehensively evaluated. To date, there has been no systematic implementation of the findings of innovative media projects in everyday

11. Convergent Validity of the PUTS

Directory of Open Access Journals (Sweden)

Valerie Cathérine Brandt

2016-04-01

Full Text Available Premonitory urges are a cardinal feature in Gilles de la Tourette syndrome. Severity of premonitory urges can be assessed with the Premonitory Urge for Tic Disorders Scale (PUTS. However, convergent validity of the measure has been difficult to assess due to the lack of other urge measures.We investigated the relationship between average real-time urge intensity assessed by an in-house developed real-time urge monitor, measuring urge intensity continuously for 5mins on a visual analogue scale, and general urge intensity assessed by the PUTS in 22 adult Tourette patients (mean age 29.8+/- 10.3; 19 male. Additionally, underlying factors of premonitory urges assessed by the PUTS were investigated in the adult sample using factor analysis and were replicated in 40 children and adolescents diagnosed with Tourette syndrome (mean age 12.05 +/- 2.83 SD, 31 male.Cronbach’s alpha for the PUTS10 was acceptable (α = .79 in the adult sample. Convergent validity between average real-time urge intensity scores (as assessed with the real-time urge monitor and the 10-item version of the PUTS (r = .64 and the 9-item version of the PUTS (r = .66 was good. A factor analysis including the 10 items of the PUTS and average real-time urge intensity scores revealed three factors. One factor included the average real-time urge intensity score and appeared to measure urge intensity, while the other two factors can be assumed to reflect the (sensory quality of urges and subjective control, respectively. The factor structure of the 10 PUTS items alone was replicated in a sample of children and adolescents.The results indicate that convergent validity between the PUTS and the real-time urge assessment monitor is good. Furthermore, the results suggest that the PUTS might assess more than one dimension of urges and it may be worthwhile developing different sub-scales of the PUTS assessing premonitory urges in terms of intensity and quality, as well as subjectively

12. Convergence of Iterative Sequences for Generalized Equilibrium Problems Involving Inverse-Strongly Monotone Mappings

Directory of Open Access Journals (Sweden)

Cho SunYoung

2010-01-01

Full Text Available Abstract The purpose of this paper is to consider the weak convergence of an iterative sequence for finding a common element in the set of solutions of generalized equilibrium problems, in the set of solutions of classical variational inequalities, and in the set of fixed points of nonexpansive mappings.

13. Professional convergence in forensic practice.

Science.gov (United States)

Mercer, D; Mason, T; Richman, J

2001-06-01

This paper outlines the development and convergence of forensic science and secure psychiatric services in the UK, locating the professionalization of forensic nursing within a complex web of political, economic, and ideological structures. It is suggested that a stagnation of the therapeutic enterprise in high and medium security provision has witnessed an intrusion of medical power into the societal body. Expanding technologies of control and surveillance are discussed in relation to the move from modernity to postmodernity and the ongoing dynamic of medicalized offending. Four aspects of globalization are identified as impacting upon the organization and application of forensic practice: (i) organized capitalism and the exhaustion of the welfare state; (ii) security versus danger and trust versus risk; (iii) science as a meta-language; and (iv) foreclosure as a mechanism of censorship. Finally, as a challenge for the profession, some predictions are offered about the future directions or demise of forensic nursing.

14. Mosaic Convergence of Rodent Dentitions

Science.gov (United States)

Lazzari, Vincent; Charles, Cyril; Tafforeau, Paul; Vianey-Liaud, Monique; Aguilar, Jean-Pierre; Jaeger, Jean-Jacques; Michaux, Jacques; Viriot, Laurent

2008-01-01

Background Understanding mechanisms responsible for changes in tooth morphology in the course of evolution is an area of investigation common to both paleontology and developmental biology. Detailed analyses of molar tooth crown shape have shown frequent homoplasia in mammalian evolution, which requires accurate investigation of the evolutionary pathways provided by the fossil record. The necessity of preservation of an effective occlusion has been hypothesized to functionally constrain crown morphological changes and to also facilitate convergent evolution. The Muroidea superfamily constitutes a relevant model for the study of molar crown diversification because it encompasses one third of the extant mammalian biodiversity. Methodology/Principal Findings Combined microwear and 3D-topographic analyses performed on fossil and extant muroid molars allow for a first quantification of the relationships between changes in crown morphology and functionality of occlusion. Based on an abundant fossil record and on a well resolved phylogeny, our results show that the most derived functional condition associates longitudinal chewing and non interlocking of cusps. This condition has been reached at least 7 times within muroids via two main types of evolutionary pathways each respecting functional continuity. In the first type, the flattening of tooth crown which induces the removal of cusp interlocking occurs before the rotation of the chewing movement. In the second type however, flattening is subsequent to rotation of the chewing movement which can be associated with certain changes in cusp morphology. Conclusion/Significance The reverse orders of the changes involved in these different pathways reveal a mosaic evolution of mammalian dentition in which direction of chewing and crown shape seem to be partly decoupled. Either can change in respect to strong functional constraints affecting occlusion which thereby limit the number of the possible pathways. Because convergent

15. Mosaic convergence of rodent dentitions.

Directory of Open Access Journals (Sweden)

Vincent Lazzari

Full Text Available BACKGROUND: Understanding mechanisms responsible for changes in tooth morphology in the course of evolution is an area of investigation common to both paleontology and developmental biology. Detailed analyses of molar tooth crown shape have shown frequent homoplasia in mammalian evolution, which requires accurate investigation of the evolutionary pathways provided by the fossil record. The necessity of preservation of an effective occlusion has been hypothesized to functionally constrain crown morphological changes and to also facilitate convergent evolution. The Muroidea superfamily constitutes a relevant model for the study of molar crown diversification because it encompasses one third of the extant mammalian biodiversity. METHODOLOGY/PRINCIPAL FINDINGS: Combined microwear and 3D-topographic analyses performed on fossil and extant muroid molars allow for a first quantification of the relationships between changes in crown morphology and functionality of occlusion. Based on an abundant fossil record and on a well resolved phylogeny, our results show that the most derived functional condition associates longitudinal chewing and non interlocking of cusps. This condition has been reached at least 7 times within muroids via two main types of evolutionary pathways each respecting functional continuity. In the first type, the flattening of tooth crown which induces the removal of cusp interlocking occurs before the rotation of the chewing movement. In the second type however, flattening is subsequent to rotation of the chewing movement which can be associated with certain changes in cusp morphology. CONCLUSION/SIGNIFICANCE: The reverse orders of the changes involved in these different pathways reveal a mosaic evolution of mammalian dentition in which direction of chewing and crown shape seem to be partly decoupled. Either can change in respect to strong functional constraints affecting occlusion which thereby limit the number of the possible

16. Convergence results for a class of abstract continuous descent methods

Directory of Open Access Journals (Sweden)

Sergiu Aizicovici

2004-03-01

Full Text Available We study continuous descent methods for the minimization of Lipschitzian functions defined on a general Banach space. We establish convergence theorems for those methods which are generated by approximate solutions to evolution equations governed by regular vector fields. Since the complement of the set of regular vector fields is $sigma$-porous, we conclude that our results apply to most vector fields in the sense of Baire's categories.

17. Regional Convergence and Sustainable Development in China

Directory of Open Access Journals (Sweden)

Fang Yang

2016-01-01

Full Text Available Based on the convergence theory of economic growth, this paper extends this concept to the human development index and carries out an empirical analysis of regional development in China between 1997 and 2006. Our research shows that the conditional convergence has been identified. Investment in fixed assets, government expenditure on education, health and infrastructure construction have positive effects on regional convergence of social development. Population weighted analysis of human development index provides support for weak convergence amongst provinces. Analysis of dynamics of regional distribution reveals the club convergence, which indicate two different convergence states. Central China is in the shade and lags behind, giving rise to the so-called “central downfall”. To solve this problem, the “Rise of Central China” Plan is necessary to promote the connection between coastal and inland regions of China and reduce the regional development gap.

18. Homotopy Method for Non-convex Programming in Unbonded Set

Institute of Scientific and Technical Information of China (English)

徐庆; 于波

2005-01-01

In the past few years, much and much attention has been paid to the method for solving non-convex programming. Many convergence results are obtained for bounded sets. In this paper, we get global convergence results for non-convex programming in unbounded sets under suitable conditions.

19. A FAST CONVERGENT METHOD OF ITERATED REGULARIZATION

Institute of Scientific and Technical Information of China (English)

Huang Xiaowei; Wu Chuansheng; Wu Di

2009-01-01

This article presents a fast convergent method of iterated regularization based on the idea of Landweber iterated regularization, and a method for a-posteriori choice by the Morozov discrepancy principle and the optimum asymptotic convergence order of the regularized solution is obtained. Numerical test shows that the method of iterated regu-larization can quicken the convergence speed and reduce the calculation burden efficiently.

20. Marital assortment and phenotypic convergence: longitudinal evidence.

Science.gov (United States)

Caspi, A; Herbener, E S

1993-01-01

This study provides a direct test of whether the observed similarity of spouses is due to initial assortment rather than to convergence of phenotypes. With data from three well-known longitudinal studies, phenotypic convergence is examined using both variable- and person-centered analyses. The longitudinal evidence does not support the hypothesis that couples increasingly resemble each other with time. Spouse correlations most likely reflect initial assortment at marriage and not the convergence of phenotypes.

1. WEAK CONVERGENCE OF HENSTOCK INTEGRABLE SEQUENCES

Institute of Scientific and Technical Information of China (English)

1994-01-01

Some relationships between pointwise and weak convergence of a sequence of Henstock integrable functions are studied, In particular it is provided an example of a sequence of Henstock integrable functions whose pointwise limit is different from the weak one. By introducing an asymptotic version of the Henstock equiintegrability notion it is given a necessary and sufficient condition in order that a pointwisely convergent sequence of Henstock integrable functions is weakly convergent to its pointwise limit.

2. Explaining convergence of oecd welfare states

DEFF Research Database (Denmark)

Schmitt, C.; Starke, Peter

2011-01-01

Existing studies have found only limited empirical evidence of welfare state convergence. Moreover, although there are good theoretical reasons both for and against welfare state convergence, there are virtually no studies that have explicitly tested the assumed effects. We argue that the concept....... First, we show that there is very strong evidence of convergence across all categories of social expenditure when conditional factors are taken into account. Second, we demonstrate that the speed of convergence is highly driven by globalization and European Union membership and shaped by existing...... welfare state structures. © The Author(s) 2011....

3. The importance of basis states: an example using the Hydrogen basis

CERN Document Server

Forestell, Lindsay

2015-01-01

We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a successful strategy --- to diagonalize a truncated Hamiltonian matrix, written in a basis consisting of Hydrogen ($Z=1$) basis states. This fails to provide the correct answer, and we then demonstrate that the continuum basis states provided the rest of the true wave function, for the bound ground states. This work then shows, in a relatively simple system, the need to utilize a complete basis set, consisting of both bound and continuum states.

4. The long road to convergence and back. Convergence and crossmedia journalism at Dutch Newsmedia

NARCIS (Netherlands)

2012-01-01

KLASKE TAMELING & MARCEL BROERSMA The long road to convergence and back. Convergence and crossmedia journalism at Dutch Newsmedia Since the end of the twentieth century, convergence and cross-media journalism are concepts that are widely used to guide the future of journalism world wide. This study

5. New concurrent iterative methods with monotonic convergence

Energy Technology Data Exchange (ETDEWEB)

Yao, Qingchuan [Michigan State Univ., East Lansing, MI (United States)

1996-12-31

This paper proposes the new concurrent iterative methods without using any derivatives for finding all zeros of polynomials simultaneously. The new methods are of monotonic convergence for both simple and multiple real-zeros of polynomials and are quadratically convergent. The corresponding accelerated concurrent iterative methods are obtained too. The new methods are good candidates for the application in solving symmetric eigenproblems.

6. Convergence of a Linear Recursive Sequence

Science.gov (United States)

Tay, E. G.; Toh, T. L.; Dong, F. M.; Lee, T. Y.

2004-01-01

A necessary and sufficient condition is found for a linear recursive sequence to be convergent, no matter what initial values are given. Its limit is also obtained when the sequence is convergent. Methods from various areas of mathematics are used to obtain the results.

7. Convergence of Symmetric Diffusions on Wiener Spaces

Institute of Scientific and Technical Information of China (English)

A.Posilicano; T.S.Zhang

2004-01-01

In this paper,we study the distorted Ornstein-Uhlenbeck processes associated with given densities on an abstract Wiener space.We prove that the laws of distorted Ornstein-Uhlenbeck processes converge in total variation norm if the densities converge in Sobolev space D 1/2.

8. CONVERGENCE RATE OFDISTRIBUTIONS OF TRIMMED SUMS

Institute of Scientific and Technical Information of China (English)

QIYONGCHENG; CHENGSHIHONG

1996-01-01

The authors first derive the normal expansion of the joint density function of two orderstatistics from the uniform distribution and then, using the approximation, establish a wayto estimate the normal convergence rate for trimmed sums. For applications, the convergence rates for the intermediately trimmed sums and heavily trimmed sums are found out.

9. ON A GENERALIZED GAUSS CONVERGENCE CRITERION

Directory of Open Access Journals (Sweden)

ILEANA BUCUR

2015-07-01

Full Text Available In this paper we combine the well known Raabe-Duhamel, Kummer, Bertrand . . . criterions of convergence for series with positive terms and we obtain a new one which is more powerful than those cited before. Even the famous Gauss criterion,which was in fact our starting point, is a consequence of this new convergence test.

10. 5G: The Convergence of Wireless Communications.

Science.gov (United States)

Chávez-Santiago, Raúl; Szydełko, Michał; Kliks, Adrian; Foukalas, Fotis; Haddad, Yoram; Nolan, Keith E; Kelly, Mark Y; Masonta, Moshe T; Balasingham, Ilangko

As the rollout of 4G mobile communication networks takes place, representatives of industry and academia have started to look into the technological developments toward the next generation (5G). Several research projects involving key international mobile network operators, infrastructure manufacturers, and academic institutions, have been launched recently to set the technological foundations of 5G. However, the architecture of future 5G systems, their performance, and mobile services to be provided have not been clearly defined. In this paper, we put forth the vision for 5G as the convergence of evolved versions of current cellular networks with other complementary radio access technologies. Therefore, 5G may not be a single radio access interface but rather a "network of networks". Evidently, the seamless integration of a variety of air interfaces, protocols, and frequency bands, requires paradigm shifts in the way networks cooperate and complement each other to deliver data rates of several Gigabits per second with end-to-end latency of a few milliseconds. We provide an overview of the key radio technologies that will play a key role in the realization of this vision for the next generation of mobile communication networks. We also introduce some of the research challenges that need to be addressed.

11. Convergence in parameters and predictions using computational experimental design.

Science.gov (United States)

Hagen, David R; White, Jacob K; Tidor, Bruce

2013-08-06

Typically, biological models fitted to experimental data suffer from significant parameter uncertainty, which can lead to inaccurate or uncertain predictions. One school of thought holds that accurate estimation of the true parameters of a biological system is inherently problematic. Recent work, however, suggests that optimal experimental design techniques can select sets of experiments whose members probe complementary aspects of a biochemical network that together can account for its full behaviour. Here, we implemented an experimental design approach for selecting sets of experiments that constrain parameter uncertainty. We demonstrated with a model of the epidermal growth factor-nerve growth factor pathway that, after synthetically performing a handful of optimal experiments, the uncertainty in all 48 parameters converged below 10 per cent. Furthermore, the fitted parameters converged to their true values with a small error consistent with the residual uncertainty. When untested experimental conditions were simulated with the fitted models, the predicted species concentrations converged to their true values with errors that were consistent with the residual uncertainty. This paper suggests that accurate parameter estimation is achievable with complementary experiments specifically designed for the task, and that the resulting parametrized models are capable of accurate predictions.

12. Converging cylindrical shocks in ideal magnetohydrodynamics

Science.gov (United States)

Pullin, D. I.; Mostert, W.; Wheatley, V.; Samtaney, R.

2014-09-01

We consider a cylindrically symmetrical shock converging onto an axis within the framework of ideal, compressible-gas non-dissipative magnetohydrodynamics (MHD). In cylindrical polar co-ordinates we restrict attention to either constant axial magnetic field or to the azimuthal but singular magnetic field produced by a line current on the axis. Under the constraint of zero normal magnetic field and zero tangential fluid speed at the shock, a set of restricted shock-jump conditions are obtained as functions of the shock Mach number, defined as the ratio of the local shock speed to the unique magnetohydrodynamic wave speed ahead of the shock, and also of a parameter measuring the local strength of the magnetic field. For the line current case, two approaches are explored and the results compared in detail. The first is geometrical shock-dynamics where the restricted shock-jump conditions are applied directly to the equation on the characteristic entering the shock from behind. This gives an ordinary-differential equation for the shock Mach number as a function of radius which is integrated numerically to provide profiles of the shock implosion. Also, analytic, asymptotic results are obtained for the shock trajectory at small radius. The second approach is direct numerical solution of the radially symmetric MHD equations using a shock-capturing method. For the axial magnetic field case the shock implosion is of the Guderley power-law type with exponent that is not affected by the presence of a finite magnetic field. For the axial current case, however, the presence of a tangential magnetic field ahead of the shock with strength inversely proportional to radius introduces a length scale R=sqrt{μ _0/p_0} I/(2 π ) where I is the current, μ0 is the permeability, and p0 is the pressure ahead of the shock. For shocks initiated at r ≫ R, shock convergence is first accompanied by shock strengthening as for the strictly gas-dynamic implosion. The diverging magnetic field

13. Converging cylindrical shocks in ideal magnetohydrodynamics

KAUST Repository

Pullin, D. I.

2014-09-01

We consider a cylindrically symmetrical shock converging onto an axis within the framework of ideal, compressible-gas non-dissipative magnetohydrodynamics (MHD). In cylindrical polar co-ordinates we restrict attention to either constant axial magnetic field or to the azimuthal but singular magnetic field produced by a line current on the axis. Under the constraint of zero normal magnetic field and zero tangential fluid speed at the shock, a set of restricted shock-jump conditions are obtained as functions of the shock Mach number, defined as the ratio of the local shock speed to the unique magnetohydrodynamic wave speed ahead of the shock, and also of a parameter measuring the local strength of the magnetic field. For the line current case, two approaches are explored and the results compared in detail. The first is geometrical shock-dynamics where the restricted shock-jump conditions are applied directly to the equation on the characteristic entering the shock from behind. This gives an ordinary-differential equation for the shock Mach number as a function of radius which is integrated numerically to provide profiles of the shock implosion. Also, analytic, asymptotic results are obtained for the shock trajectory at small radius. The second approach is direct numerical solution of the radially symmetric MHD equations using a shock-capturing method. For the axial magnetic field case the shock implosion is of the Guderley power-law type with exponent that is not affected by the presence of a finite magnetic field. For the axial current case, however, the presence of a tangential magnetic field ahead of the shock with strength inversely proportional to radius introduces a length scale R = √μ0/p0 I/(2π) where I is the current, μ0 is the permeability, and p0 is the pressure ahead of the shock. For shocks initiated at r ≫ R, shock convergence is first accompanied by shock strengthening as for the strictly gas-dynamic implosion. The diverging magnetic field then

14. On the convergence of finite state mean-field games through Γ-convergence

KAUST Repository

Ferreira, Rita C.

2014-10-01

In this study, we consider the long-term convergence (trend toward an equilibrium) of finite state mean-field games using Γ-convergence. Our techniques are based on the observation that an important class of mean-field games can be viewed as the Euler-Lagrange equation of a suitable functional. Therefore, using a scaling argument, one can convert a long-term convergence problem into a Γ-convergence problem. Our results generalize previous results related to long-term convergence for finite state problems. © 2014 Elsevier Inc.

15. A Complete Basis Set Model Chemistry for Excited States

Science.gov (United States)

2007-11-02

6-311G(2d,d,p) ZPE & Thermal: B3LYP/6-311G(2d,d,p) SCF: UHF/6-311+G(3d2f,2df,2p) CBS( extrap ) - MP2: UHF/6-311+G(3d2f,2df,2p) MP3, MP4(SDQ...0.0000956 0.0000245 Before Extrap 0.0030328 0.0005829 0.0001180 "Approved for public release; distribution unlimited" 22 MP2 CBS Limit The αα second- order

16. CLOPW: a mixed basis set full potential electronic structure method

NARCIS (Netherlands)

Bekker, Hermie Gerhard

1997-01-01

This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It a

17. Generalised Cesaro Convergence, Root Identities and the Riemann Hypothesis

CERN Document Server

Stone, Richard

2011-01-01

We extend the notion of generalised Cesaro summation/convergence developed previously to the more natural setting of what we call "remainder" Cesaro summation/convergence and, after illustrating the utility of this approach in deriving certain classical results, use it to develop a notion of generalised root identities. These extend elementary root identities for polynomials both to more general functions and to a family of identities parametrised by a complex parameter \\mu. In so doing they equate one expression (the derivative side) which is defined via Fourier theory, with another (the root side) which is defined via remainder Cesaro summation. For \\mu a non-positive integer these identities are naturally adapted to investigating the asymptotic behaviour of the given function and the geometric distribution of its roots. For the Gamma function we show that it satisfies the generalised root identities and use them to constructively deduce Stirling's theorem. For the Riemann zeta function the implications of ...

18. The asymptotic convergence factor for a polygon under a perturbation

Energy Technology Data Exchange (ETDEWEB)

Li, X. [Georgia Southern Univ., Statesboro, GA (United States)

1994-12-31

Let Ax = b be a large system of linear equations, where A {element_of} C{sup NxN}, nonsingular and b {element_of} C{sup N}. A few iterative methods for solving have recently been presented in the case where A is nonsymmetric. Many of their algorithms consist of two phases: Phase I: estimate the extreme eigenvalues of A; Phase II: construct and apply an iterative method based on the estimates. For convenience, it is rewritten as an equivalent fixed-point form, x = Tx + c. Let {Omega} be a compact set excluding 1 in the complex plane, and let its complement in the extended complex plane be simply connected. The asymptotic convergence factor (ACF) for {Omega}, denoted by {kappa}({Omega}), measures the rate of convergence for the asymptotically optimal semiiterative methods for solving, where {sigma}(T) {contained_in} {Omega}.

19. ARTIFICIAL IMMUNE ALGORITHM OF MULTICELLULAR GROUP AND ITS CONVERGENCE

Institute of Scientific and Technical Information of China (English)

2005-01-01

Objective To find out more extrema simultaneously including global optimum and multiple local optima existed in multi-modal functions. Methods Germinal center is the generator and selector of high-affinity B cells, a multicellular group's artificial immune algorithm was proposed based on the germinal center reaction mechanism of natural immune systems. Main steps of the algorithm were given, including hyper-mutation, selection, memory, similarity suppression and recruitment of B cells and the convergence of it was proved. Results The algorithm has been tested to optimize various multi-modal functions, and the simulation results show that the artificial immune algorithm proposed here can find multiple extremum of these functions with lower computational cost. Conclusion The algorithm is valid and can converge on the satisfactory solution set D with probability 1 and approach to global solution and many local optimal solutions existed.

20. Some Characterizations for a Family of Nonexpansive Mappings and Convergence of a Generated Sequence to Their Common Fixed Point

Directory of Open Access Journals (Sweden)

Kazuhide Nakajo

2010-01-01

Full Text Available Motivated by the method of Xu (2006 and Matsushita and Takahashi (2008, we characterize the set of all common fixed points of a family of nonexpansive mappings by the notion of Mosco convergence and prove strong convergence theorems for nonexpansive mappings and semigroups in a uniformly convex Banach space.

1. Technology Convergence and National Security

Science.gov (United States)

2010-08-25

repairing materiel – Synthetic human physiology UNCLASSIFIED Knowledge Campaign: Panomics* 15 5 yrs 10 yrs 15 yrs Panomics • Sets of unique and pan...medicine – Physiological markers for development of synthetic human physiology -based sensor * Panomics: The use of genomics, metabolomics, proteomics

2. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane-wave basis

CERN Document Server

Schäfer, Tobias; Kresse, Georg

2016-01-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M{\\o}ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, $\\mathcal O(N^4$), with respect to the system size $N$ and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is solved by an internal basis set extrapolation. The key concept to reduce the scaling of the algorithm is to eliminate all summations over virtual bands which can be elegantly achieved in the Laplace transformed MP2 (LTMP2) formulation using plane-wave basis sets. Analogously, this approach could allow to calculate second order screened exchange (SOSEX) as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

3. Convergence of CI single center calculations of positron-atom interactions

CERN Document Server

Mitroy, J

2006-01-01

The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e^+Cu and PsH bound states, and the e^+-H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared, an approach based on a Delta X_J = a/(J + 1/2)^n + b/(J + 1/2)^(n+1) form (with n = 4 for phase shift (or energy) and n = 2 for the annihilation rate) seems to be preferred on considerations of utility and underlying physical justification.

4. Strategic business transformation through technology convergence

DEFF Research Database (Denmark)

Agarwal, Nivedita; Brem, Alexander

2015-01-01

-time intelligence. This paper presents the case of General Electric (GE) and studies the various transitional phases and transformation dimensions that GE is experiencing, to manage this technology convergence. The evaluation of GE's experience indicates that convergence-related business transformation is nonlinear......Technology adoption is crucial for an organisation to remain competitive in the marketplace. Traditionally, two technologies - operational technology (OT) and information technology (IT) - have operated independently from one another; however, technological advancements that businesses......, and that some dimensions and stages of transformation previously thought to be relevant may not be pertinent for successful business transformations through technology convergence....

5. Convergence of Corporate and Information Security

CERN Document Server

Syed,; Donahue, Shannon E

2010-01-01

As physical and information security boundaries have become increasingly blurry many organizations are experiencing challenges with how to effectively and efficiently manage security within the corporate. There is no current standard or best practice offered by the security community regarding convergence; however many organizations such as the Alliance for Enterprise Security Risk Management (AESRM) offer some excellent suggestions for integrating a converged security program. This paper reports on how organizations have traditionally managed asset protection, why that is changing and how to establish convergence to optimize security value to the business within an enterprise.

6. Iterative convergence theorems for maximal monotone operators and relatively nonexpansive mappings

Institute of Scientific and Technical Information of China (English)

WEI Li; SU Yong-fu; ZHOU Hai-yun

2008-01-01

In this paper, some iterative schemes for approximating the common element of the set of zero points of maximal monotone operators and the set of fixed points of relatively nonexpansive mappings in a real uniformly smooth and uniformly convex Banach space are proposed. Some strong convergence theorems are obtained, to extend the previous work.

7. Strong Convergence Theorems of Common Elements for Equilibrium Problems and Fixed Point Problems in Banach Spaces

Institute of Scientific and Technical Information of China (English)

Xing-hui GAO; Hai-yun ZHOU

2012-01-01

In this paper,we consider hybrid algorithms for finding common elements of the set of common fixed points of two families quasi-φ-non-expansive mappings and the set of solutions of an equilibrium problem.We establish strong convergence theorems of common elements in uniformly smooth and strictly convex Banach spaces with the property (K).

8. Safety Basis Report

Energy Technology Data Exchange (ETDEWEB)

R.J. Garrett

2002-01-14

As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

9. Probing community nurses' professional basis

DEFF Research Database (Denmark)

Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

2017-01-01

Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

10. Authorization basis requirements comparison report

Energy Technology Data Exchange (ETDEWEB)

Brantley, W.M.

1997-08-18

The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

11. Rate of Convergence of Modified Baskakov-Durrmeyer Type Operators for Functions of Bounded Variation

Directory of Open Access Journals (Sweden)

Prashantkumar Patel

2014-01-01

Full Text Available We study a certain integral modification of well-known Baskakov operators with weight function of beta basis function. We establish rate of convergence for these operators for functions having derivative of bounded variation. Also, we discuss Stancu type generalization of these operators.

12. Public service broadcasting in converging media modalities: practices and reflections from the Netherlands

NARCIS (Netherlands)

Bardoel, J.; d' Haenens, L.

2008-01-01

his contribution makes a case for the convergence between technologies as a basis for public access to digital cultural heritage in an age where citizens increasingly seek alternative sources of information and have the power to choose, compare, and publish opinions of their own online. The stage on

13. Diffusion Patterns in Convergence among High-Technology Industries: A Co-Occurrence-Based Analysis of Newspaper Article Data

Directory of Open Access Journals (Sweden)

Hyeokseong Lee

2016-10-01

Full Text Available Firms in high-technology industries have faced great technological and market uncertainty and volatility in the past few decades. In order to be competitive and sustainable in this environment, firms have been pursuing technological innovation, product differentiation, vertical integration, and alliances, which eventually drive industry convergence, defined as the process of blurring boundaries between previously distinct industries. Although industry convergence has greatly affected industrial structure and the economy, little research has investigated this phenomenon, especially its diffusion patterns; thus, it is still unclear which industries are converging more rapidly or have a higher potential for convergence. This paper explores these issues by investigating industry convergence in U.S. high-technology industries, using a large set of newspaper articles from 1987 to 2012. We perform a co-occurrence-based analysis to obtain information on industry convergence and estimate its diffusion patterns using an internal-influence logistic model. We find heterogeneous diffusion patterns, depending on convergent-industry pairs and their wide dispersion. In addition, we find that the potential degree of industry convergence is significantly negatively associated with its growth rate, which indicates that a great deal of time will be required for industry convergence between high-technology industries with this high potential to achieve a high degree of convergence.

14. Convergence of Attitudes among College Students

Science.gov (United States)

Whatley, Alice E.; Appel, Victor H.

1973-01-01

Attempts to determine whether the intersex convergence phenomenon could be applicable to the measured attitudes of collegiate samples. Both sexes seemed to be moving toward a more liberal view on issues related to marriage and the family. (Author)

15. On Convergence Results for Lipschitz Pseudocontractive Mappings

Directory of Open Access Journals (Sweden)

Shin Min Kang

2012-01-01

Full Text Available We establish the strong convergence for the Ishikawa iteration scheme associated with Lipschitz pseudocontractive mappings in real Banach spaces. Moreover, our technique of proofs is of independent interest.

16. Morphological and molecular convergences in mammalian phylogenetics.

Science.gov (United States)

Zou, Zhengting; Zhang, Jianzhi

2016-09-02

Phylogenetic trees reconstructed from molecular sequences are often considered more reliable than those reconstructed from morphological characters, in part because convergent evolution, which confounds phylogenetic reconstruction, is believed to be rarer for molecular sequences than for morphologies. However, neither the validity of this belief nor its underlying cause is known. Here comparing thousands of characters of each type that have been used for inferring the phylogeny of mammals, we find that on average morphological characters indeed experience much more convergences than amino acid sites, but this disparity is explained by fewer states per character rather than an intrinsically higher susceptibility to convergence for morphologies than sequences. We show by computer simulation and actual data analysis that a simple method for identifying and removing convergence-prone characters improves phylogenetic accuracy, potentially enabling, when necessary, the inclusion of morphologies and hence fossils for reliable tree inference.

17. A Convergent Total Synthesis of Methoxatin

NARCIS (Netherlands)

Hendrickson, James B.; Vries, Johannes G. de

1982-01-01

We report a convergent total synthesis of the coenzyme methoxatin (1) by linking a pyrrole subunit with an uvitonic acid derivative and oxidative photocyclization to a deoxymethoxatin triester, followed by seven refunctionalization steps to 1.

18. On Paranorm Zweier -Convergent Sequence Spaces

Directory of Open Access Journals (Sweden)

Vakeel A. Khan

2013-01-01

Full Text Available In this paper, we introduce the paranorm Zweier -convergent sequence spaces , , and , a sequence of positive real numbers. We study some topological properties, prove the decomposition theorem, and study some inclusion relations on these spaces.

19. Cultivate technology convergence for product innovation.

Science.gov (United States)

Wilkinson, J Malcolm

2006-04-01

Technologies from diverse scientific disciplines are being combined to drive innovation in medical devices. How technology convergence and innovation could be further stimulated is explored here using developments in imaging and point-of-care devices as examples.

20. International Convergence on Geoscience Cyberinfrastructure

Science.gov (United States)

Allison, M. L.; Atkinson, R.; Arctur, D. K.; Cox, S.; Jackson, I.; Nativi, S.; Wyborn, L. A.

2012-04-01

There is growing international consensus on addressing the challenges to cyber(e)-infrastructure for the geosciences. These challenges include: Creating common standards and protocols; Engaging the vast number of distributed data resources; Establishing practices for recognition of and respect for intellectual property; Developing simple data and resource discovery and access systems; Building mechanisms to encourage development of web service tools and workflows for data analysis; Brokering the diverse disciplinary service buses; Creating sustainable business models for maintenance and evolution of information resources; Integrating the data management life-cycle into the practice of science. Efforts around the world are converging towards de facto creation of an integrated global digital data network for the geosciences based on common standards and protocols for data discovery and access, and a shared vision of distributed, web-based, open source interoperable data access and integration. Commonalities include use of Open Geospatial Consortium (OGC) and ISO specifications and standardized data interchange mechanisms. For multidisciplinarity, mediation, adaptation, and profiling services have been successfully introduced to leverage the geosciences standards which are commonly used by the different geoscience communities -introducing a brokering approach which extends the basic SOA archetype. Principal challenges are less technical than cultural, social, and organizational. Before we can make data interoperable, we must make people interoperable. These challenges are being met by increased coordination of development activities (technical, organizational, social) among leaders and practitioners in national and international efforts across the geosciences to foster commonalities across disparate networks. In doing so, we will 1) leverage and share resources, and developments, 2) facilitate and enhance emerging technical and structural advances, 3) promote

1. Auto convergence for stereoscopic 3D cameras

Science.gov (United States)

Zhang, Buyue; Kothandaraman, Sreenivas; Batur, Aziz Umit

2012-03-01

Viewing comfort is an important concern for 3-D capable consumer electronics such as 3-D cameras and TVs. Consumer generated content is typically viewed at a close distance which makes the vergence-accommodation conflict particularly pronounced, causing discomfort and eye fatigue. In this paper, we present a Stereo Auto Convergence (SAC) algorithm for consumer 3-D cameras that reduces the vergence-accommodation conflict on the 3-D display by adjusting the depth of the scene automatically. Our algorithm processes stereo video in realtime and shifts each stereo frame horizontally by an appropriate amount to converge on the chosen object in that frame. The algorithm starts by estimating disparities between the left and right image pairs using correlations of the vertical projections of the image data. The estimated disparities are then analyzed by the algorithm to select a point of convergence. The current and target disparities of the chosen convergence point determines how much horizontal shift is needed. A disparity safety check is then performed to determine whether or not the maximum and minimum disparity limits would be exceeded after auto convergence. If the limits would be exceeded, further adjustments are made to satisfy the safety limits. Finally, desired convergence is achieved by shifting the left and the right frames accordingly. Our algorithm runs real-time at 30 fps on a TI OMAP4 processor. It is tested using an OMAP4 embedded prototype stereo 3-D camera. It significantly improves 3-D viewing comfort.

2. Fixing convergence of Gaussian belief propagation

Energy Technology Data Exchange (ETDEWEB)

Johnson, Jason K [Los Alamos National Laboratory; Bickson, Danny [IBM RESEARCH LAB; Dolev, Danny [HEBREW UNIV

2009-01-01

Gaussian belief propagation (GaBP) is an iterative message-passing algorithm for inference in Gaussian graphical models. It is known that when GaBP converges it converges to the correct MAP estimate of the Gaussian random vector and simple sufficient conditions for its convergence have been established. In this paper we develop a double-loop algorithm for forcing convergence of GaBP. Our method computes the correct MAP estimate even in cases where standard GaBP would not have converged. We further extend this construction to compute least-squares solutions of over-constrained linear systems. We believe that our construction has numerous applications, since the GaBP algorithm is linked to solution of linear systems of equations, which is a fundamental problem in computer science and engineering. As a case study, we discuss the linear detection problem. We show that using our new construction, we are able to force convergence of Montanari's linear detection algorithm, in cases where it would originally fail. As a consequence, we are able to increase significantly the number of users that can transmit concurrently.

3. Welfare state: Convergence: Downward versus upward

Directory of Open Access Journals (Sweden)

Josifidis Kosta

2010-01-01

Full Text Available The aim of this paper is to contribute, in the theoretical and empirical sense, to better understanding the challenges of the EU welfare regimes and how particular regimes react on them. Despite significant differences among the EU welfare regimes, it is real to expect that they will converge because of the common challenges confronting them. In this paper, using the model of sigma and beta convergence, we are trying to predict the possible direction of convergence in the sense that Europe will go toward to more or less generosity or in other words it will converge downward or upward. The downward convergence means the strengthen competition among existing welfare regimes, in order to maintain and/or attract capital, that could reduce the social spending generosity. On the other hand, the upward convergence above involves the strengthening of coordination among existing welfare regimes according to the values of solidarity and social justice, which characterise not only the most developed EU countries but also the supranational European social model. .

4. Set Convergences In Nonlinear Analysis and Optimization (Abstracts) (Convergences en Analyse Multivoque et Unilaterale (Resumes de Conferences),

Science.gov (United States)

1992-06-01

1996. [De G1IE. De Giorgi,Sulla convergenza di alcune successioni di integrali del tipo dell’area. Rendiconti di Matemnatica 4, 8, 277-294, 1975. xvi...un tipo di continuita dell’ operatore subdifferenziale, Boll. U.M.I 11. 107-124, 1975. [Mc] L. Mclinden, Successive approximation and linear stability...via markets . Typically one wants to understand (or predict) equilibrium demand and supply of these agents. The dominating paradigm is then constrained

5. RISK MANAGEMENT - AT THE CONVERGENCE BETWEEN PRUDENCE AND CONTINUITY, A BASIS FOR AN EFFICIENT GOVERNANCE

Directory of Open Access Journals (Sweden)

Gabriela-Geanina, TUDOSE

2014-11-01

Full Text Available The accountancy principles are sine qua non for a faithful image, nevertheless when it is about evaluation, accountancy is considered a source of uncertainty. The principle of being prudent is the pillar of accountancy having a view to protect the invested capital, although under the conditions of organizations development and of the desire to better results, which inevitably implies risk, this would infringe initiatives and change. Even more, prudence offers a continuity in organization activity, becoming accountancy fundamentals in the principles of corporation governance, the organization management respectively, by accepting the benefits of risk management, of financial management and internal control under the monitor of internal audit. The activity continuity is not only an accountancy principle but also an absolutely necessary element to quarantee the financial information. The principle of continuity also confers the accountancy science a provisional role because it extends its action from a simple elaboration of financial statements to the assurance of financial information to prevent difficulties, the finding and removal of risk and offering the necessary factors for an efficient provisional management. A good governance within a company reduces risks, increases performance, opens the way to financial markets, improves the marketing capacity for goods and services, the management style, shows transparency and social responsability.

6. Genes involved in convergent evolution of eusociality in bees.

Science.gov (United States)

Woodard, S Hollis; Fischman, Brielle J; Venkat, Aarti; Hudson, Matt E; Varala, Kranthi; Cameron, Sydney A; Clark, Andrew G; Robinson, Gene E

2011-05-01

Eusociality has arisen independently at least 11 times in insects. Despite this convergence, there are striking differences among eusocial lifestyles, ranging from species living in small colonies with overt conflict over reproduction to species in which colonies contain hundreds of thousands of highly specialized sterile workers produced by one or a few queens. Although the evolution of eusociality has been intensively studied, the genetic changes involved in the evolution of eusociality are relatively unknown. We examined patterns of molecular evolution across three independent origins of eusociality by sequencing transcriptomes of nine socially diverse bee species and combining these data with genome sequence from the honey bee Apis mellifera to generate orthologous sequence alignments for 3,647 genes. We found a shared set of 212 genes with a molecular signature of accelerated evolution across all eusocial lineages studied, as well as unique sets of 173 and 218 genes with a signature of accelerated evolution specific to either highly or primitively eusocial lineages, respectively. These results demonstrate that convergent evolution can involve a mosaic pattern of molecular changes in both shared and lineage-specific sets of genes. Genes involved in signal transduction, gland development, and carbohydrate metabolism are among the most prominent rapidly evolving genes in eusocial lineages. These findings provide a starting point for linking specific genetic changes to the evolution of eusociality.

Energy Technology Data Exchange (ETDEWEB)

Karami, A.; Mohammadi, M.S. [Faculty of Engineering, The University of Guilan, P.O. Box 41635-3756, Rasht (Iran)

2008-01-15

This paper presents a method for solving the load-flow problem of the electric power systems using radial basis function (RBF) neural network with a fast hybrid training method. The main idea is that some operating conditions (values) are needed to solve the set of non-linear algebraic equations of load-flow by employing an iterative numerical technique. Therefore, we may view the outputs of a load-flow program as functions of the operating conditions. Indeed, we are faced with a function approximation problem and this can be done by an RBF neural network. The proposed approach has been successfully applied to the 10-machine and 39-bus New England test system. In addition, this method has been compared with that of a multi-layer perceptron (MLP) neural network model. The simulation results show that the RBF neural network is a simpler method to implement and requires less training time to converge than the MLP neural network. (author)

8. Complete convergence and complete moment convergence for negatively associated sequences of random variables

Directory of Open Access Journals (Sweden)

Qunying Wu

2016-06-01

Full Text Available Abstract In this paper, we study the complete convergence and complete moment convergence for negatively associated sequences of random variables with E X = 0 $\\mathbb{E}X=0$ , E exp ( ln α | X | 1 $\\alpha>1$ . As a result, we extend some complete convergence and complete moment convergence theorems for independent random variables to the case of negatively associated random variables without necessarily imposing any extra conditions. Our results generalize corresponding results obtained by Gut and Stadtmüller (Stat. Probab. Lett. 81:1486-1492, 2011 and Qiu and Chen (Stat. Probab. Lett. 91:76-82, 2014.

9. Growth and convergence in a two-region model

DEFF Research Database (Denmark)

Funke, Michael; Strulik, Holger

2005-01-01

The paper discusses the impact and implications of Korean unification by setting up a two-region endogenous growth model. The numerical solutions are based on the formal analytical model, and have been calibrated so that they reflect the observed features of the North and South Korean economies....... The numerical solutions provide evidence about the speed of convergence and the large amount of interregional transfers that are required to make the North Korean economy economically viable. We also model the impact of foreign aid, migration and borrowing abroad for the transition process...

10. "Convergent observations" with the stereoscopic HEGRA CT system

CERN Document Server

Lampeitl, H; Lampeitl, Hubert; Hofmann, Werner

1999-01-01

Observations of air showers with the stereoscopic HEGRA IACT system are usually carried out in a mode where all telescopes point in the same direction. Alternatively, one could take into account the finite distance to the shower maximum and orient the telescopes such that their optical axes intersect at the average height of the shower maximum. In this paper we show that this convergent observation mode'' is advantageous for the observation of extended sources and for surveys, based on a small data set taken with the HEGRA telescopes operated in this mode.

11. High-order Div- and Quasi Curl-Conforming Basis Functions for Calderón Multiplicative Preconditioning of the EFIE

KAUST Repository

Valdes, Felipe

2011-04-01

A new high-order Calderón multiplicative preconditioner (HO-CMP) for the electric field integral equation (EFIE) is presented. In contrast to previous CMPs, the proposed preconditioner allows for high-order surface representations and current expansions by using a novel set of high-order quasi curl-conforming basis functions. Like its predecessors, the HO-CMP can be seamlessly integrated into existing EFIE codes. Numerical results demonstrate that the linear systems of equations obtained using the proposed HO-CMP converge rapidly, regardless of the mesh density and of the order of the current expansion. © 2006 IEEE.

12. The Inner Structure of LambdaCDM Halos I A Numerical Convergence Study

CERN Document Server

Power, C; Jenkins, A; Frenk, C S; White, S D M; Springel, V; Quinn, J S T

2003-01-01

We present a comprehensive set of convergence tests which explore the role of various numerical parameters on the equilibrium structure of a simulated dark matter halo. We report results obtained with two independent, state-of-the-art, multi-stepping, parallel N-body codes: PKDGRAV and GADGET. We find that convergent mass profiles can be obtained for suitable choices of the gravitational softening, timestep, force accuracy, initial redshift, and particle number. For softenings chosen so that particle discreteness effects are negligible, convergence in the circular velocity is obtained at radii where the following conditions are satisfied: (i) the timestep is much shorter than the local orbital timescale; (ii) accelerations do not exceed a characteristic acceleration imprinted by the gravitational softening; and (iii) enough particles are enclosed so that the collisional relaxation timescale is longer than the age of the universe. The most stringent requirement for convergence is typically that imposed on the ...

13. Convergence rates for dispersive approximation schemes to nonlinear Schr\\"odinger equations

CERN Document Server

Ignat, Liviu I

2011-01-01

This article is devoted to the analysis of the convergence rates of several numerical approximation schemes for linear and nonlinear Schr\\"odinger equations on the real line. Recently, the authors have introduced viscous and two-grid numerical approximation schemes that mimic at the discrete level the so-called Strichartz dispersive estimates of the continuous Schr\\"odinger equation. This allows to guarantee the convergence of numerical approximations for initial data in L2(R), a fact that can not be proved in the nonlinear setting for standard conservative schemes unless more regularity of the initial data is assumed. In the present article we obtain explicit convergence rates and prove that dispersive schemes fulfilling the Strichartz estimates are better behaved for H^s(R) data if 0 < s < 1/2. Indeed, while dispersive schemes ensure a polynomial convergence rate, non-dispersive ones only yield logarithmic decay rates.

14. On Uniform Convergence of Sequences and Series of Fuzzy-Valued Functions

Directory of Open Access Journals (Sweden)

2015-01-01

Full Text Available The class of membership functions is restricted to trapezoidal one, as it is general enough and widely used. In the present paper since the utilization of Zadeh’s extension principle is quite difficult in practice, we prefer the idea of level sets in order to construct for a fuzzy-valued function via related trapezoidal membership function. We derive uniform convergence of fuzzy-valued function sequences and series with some illustrated examples. Also we study Hukuhara differentiation and Henstock integration of a fuzzy-valued function with some necessary inclusions. Furthermore, we introduce the power series with fuzzy coefficients and define the radius of convergence of power series. Finally, by using the notions of H-differentiation and radius of convergence we examine the relationship between term by term H-differentiation and uniform convergence of fuzzy-valued function series.

15. Convergence facilitating transdisciplinary integration of life sciences, physical sciences, engineering, and beyond

CERN Document Server

2014-01-01

Convergence of the life sciences with fields including physical, chemical, mathematical, computational, engineering, and social sciences is a key strategy to tackle complex challenges and achieve new and innovative solutions. However, institutions face a lack of guidance on how to establish effective programs, what challenges they are likely to encounter, and what strategies other organizations have used to address the issues that arise. This advice is needed to harness the excitement generated by the concept of convergence and channel it into the policies, structures, and networks that will enable it to realize its goals. Convergence investigates examples of organizations that have established mechanisms to support convergent research. This report discusses details of current programs, how organizations have chosen to measure success, and what has worked and not worked in varied settings. The report summarizes the lessons learned and provides organizations with strategies to tackle practical needs and imple...

16. Multi-objective fuzzy particle swarm optimization based on elite archiving and its convergence

Institute of Scientific and Technical Information of China (English)

Wei Jingxuan; Wang Yuping

2008-01-01

A fuzzy particle swarm optimization (PSO) on the basis of elite archiving is proposed for solving multi-objective optimization problems.First,a new perturbation operator is designed,and the concepts of fuzzy global best and fuzzy personal best are given on basis of the new operator.After that,particle updating equations are revised on the basis of the two new concepts to discourage the premature convergence and enlarge the potential search space; second,the elite archiving technique is used during the process of evolution,namely,the elite particles are introduced into the swarm,whereas the inferior particles are deleted.Therefore,the quality of the swarm is ensured.Finally,the convergence of this swarm is proved.The experimental results show that the nondominated solutions found by the proposed algorithm are uniformly distributed and widely spread along the Pareto front.

17. Effective field theory in the harmonic oscillator basis

Science.gov (United States)

Binder, S.; Ekström, A.; Hagen, G.; Papenbrock, T.; Wendt, K. A.

2016-04-01

We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared convergence can be achieved by enlarging the model space for the kinetic energy. In oscillator EFT, matrix elements of EFTs formulated for continuous momenta are evaluated at the discrete momenta that stem from the diagonalization of the kinetic energy in the finite oscillator space. By fitting to realistic phase shifts and deuteron data we construct an effective interaction from chiral EFT at next-to-leading order. Many-body coupled-cluster calculations of nuclei up to 132Sn converge fast for the ground-state energies and radii in feasible model spaces.

18. Strong Convergence Iterative Algorithms for Equilibrium Problems and Fixed Point Problems in Banach Spaces

Directory of Open Access Journals (Sweden)

Shenghua Wang

2013-01-01

Full Text Available We first introduce the concept of Bregman asymptotically quasinonexpansive mappings and prove that the fixed point set of this kind of mappings is closed and convex. Then we construct an iterative scheme to find a common element of the set of solutions of an equilibrium problem and the set of common fixed points of a countable family of Bregman asymptotically quasinonexpansive mappings in reflexive Banach spaces and prove strong convergence theorems. Our results extend the recent ones of some others.

19. Strong Convergence of an Iterative Method for Equilibrium Problems and Variational Inequality Problems

Directory of Open Access Journals (Sweden)

HongYu Li

2009-01-01

Full Text Available We introduce an iterative method for finding a common element of the set of solutions of equilibrium problems, the set of solutions of variational inequality problems, and the set of fixed points of finite many nonexpansive mappings. We prove strong convergence of the iterative sequence generated by the proposed iterative algorithm to the unique solution of a variational inequality, which is the optimality condition for the minimization problem.

20. Dispersion in alluvial convergent estuaries

Science.gov (United States)

Zhang, Zhilin; Savenije, Hubert H. G.

2016-04-01

The Van der Burgh's equation for longitudinal effective dispersion is a purely empirical method with practical implications. Its application to the effective tidal average dispersion under equilibrium conditions appears to have excellent performance in a wide range of alluvial estuaries. In this research, we try to find out the physical meaning of Van der Burgh's coefficient. Researchers like MacCready, Fischer, Kuijper, Hansen and Rattray have tried to split up dispersion into its constituents which did not do much to explain overall behaviour. In addition, traditional literature on dispersion is mostly related to flumes with constant cross-section. This research is about understanding the Van der Burgh's coefficient facing the fact that natural estuaries have exponentially varying cross-section. The objective is to derive a simple 1-D model considering both longitudinal and lateral mixing processes based on field observations (theoretical derivation). To that effect, we connect dispersion with salinity using the salt balance equation. Then we calculate the salinity along the longitudinal direction and compare it to the observed salinity. Calibrated dispersion coefficients in a range of estuaries are then compared with new expressions for the Van der Burgh's coefficient K and it is analysed if K varies from estuary to estuary. The set of reliable data used will be from estuaries: Kurau, Perak, Bernam, Selangor, Muar, Endau, Maputo, Thames, Corantijn, Sinnamary, Mae Klong, Lalang, Limpopo, Tha Chin, Chao Phraya, Edisto and Elbe.

1. Gene Acquisition Convergence between Entomopoxviruses and Baculoviruses

Directory of Open Access Journals (Sweden)

Julien Thézé

2015-04-01

Full Text Available Organisms from diverse phylogenetic origins can thrive within the same ecological niches. They might be induced to evolve convergent adaptations in response to a similar landscape of selective pressures. Their genomes should bear the signature of this process. The study of unrelated virus lineages infecting the same host panels guarantees a clear identification of phyletically independent convergent adaptation. Here, we investigate the evolutionary history of genes in the accessory genome shared by unrelated insect large dsDNA viruses: the entomopoxviruses (EPVs, Poxviridae and the baculoviruses (BVs. EPVs and BVs have overlapping ecological niches and have independently evolved similar infection processes. They are, in theory, subjected to the same selective pressures from their host’s immune responses. Their accessory genomes might, therefore, bear analogous genomic signatures of convergent adaption and could point out key genomic mechanisms of adaptation hitherto undetected in viruses. We uncovered 32 homologous, yet independent acquisitions of genes originating from insect hosts, different eukaryotes, bacteria and viruses. We showed different evolutionary levels of gene acquisition convergence in these viruses, underlining a continuous evolutionary process. We found both recent and ancient gene acquisitions possibly involved to the adaptation to both specific and distantly related hosts. Multidirectional and multipartite gene exchange networks appear to constantly drive exogenous gene assimilations, bringing key adaptive innovations and shaping the life histories of large DNA viruses. This evolutionary process might lead to genome level adaptive convergence.

2. Noise can speed convergence in Markov chains.

Science.gov (United States)

Franzke, Brandon; Kosko, Bart

2011-10-01

A new theorem shows that noise can speed convergence to equilibrium in discrete finite-state Markov chains. The noise applies to the state density and helps the Markov chain explore improbable regions of the state space. The theorem ensures that a stochastic-resonance noise benefit exists for states that obey a vector-norm inequality. Such noise leads to faster convergence because the noise reduces the norm components. A corollary shows that a noise benefit still occurs if the system states obey an alternate norm inequality. This leads to a noise-benefit algorithm that requires knowledge of the steady state. An alternative blind algorithm uses only past state information to achieve a weaker noise benefit. Simulations illustrate the predicted noise benefits in three well-known Markov models. The first model is a two-parameter Ehrenfest diffusion model that shows how noise benefits can occur in the class of birth-death processes. The second model is a Wright-Fisher model of genotype drift in population genetics. The third model is a chemical reaction network of zeolite crystallization. A fourth simulation shows a convergence rate increase of 64% for states that satisfy the theorem and an increase of 53% for states that satisfy the corollary. A final simulation shows that even suboptimal noise can speed convergence if the noise applies over successive time cycles. Noise benefits tend to be sharpest in Markov models that do not converge quickly and that do not have strong absorbing states.

3. Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Energy Technology Data Exchange (ETDEWEB)

Clay, Raymond C. [University of Illinois, Urbana, Illinois 61821 (United States); Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550 (United States); Morales, Miguel A., E-mail: moralessilva2@llnl.gov [Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550 (United States)

2015-06-21

Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the application of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.

4. Separate goals, converging priorities: on the ethics of treatment as prevention.

Science.gov (United States)

Ostmann, Florian; Saenz, Carla

2013-08-01

Recent evidence confirming that the administration of antiretroviral drugs (ARVs) to HIV-infected persons may effectively reduce their risk of transmission has revived the discussion about priority setting in the fight against HIV/AIDS. The fact that the very same drugs can be used both for treatment purposes and for preventive purposes (Treatment as Prevention) has been seen as paradigm-shifting and taken to spark a new controversy: In a context of scarce resources, should the allocation of ARVs be prioritized based on the goal of providing treatment, or on the goal of preventing the spread of the HIV epidemic? Contributions to this discussion tend to assume that treatment and prevention constitute two divergent goals that entail conflicting priorities. We challenge that assumption on the basis of both conceptual and empirical examination. We argue that, as far as the provision of ARVs to HIV-infected persons is concerned, the goals of treatment and prevention do not entail conflicting priorities; to the contrary, they dictate converging strategies for the optimal allocation of ARVs. In light of the current evidence, the concept of Treatment as Prevention can indeed be seen as paradigm-shifting, yet in a novel way: Rather than extending the tension between the goals of treatment and prevention to the level of drug-allocation, it dissolves this tension by providing a rationale for a unified strategy for allocating ARVs.

5. Societal response to nanotechnology: converging technologies–converging societal response research?

NARCIS (Netherlands)

Ronteltap, A.; Fischer, A.R.H.; Tobi, H.

2011-01-01

Nanotechnology is an emerging technology particularly vulnerable to societal unrest, which may hinder its further development. With the increasing convergence of several technological domains in the field of nanotechnology, so too could convergence of social science methods help to anticipate societ

6. Convergence of AMR and SPH simulations - I. Hydrodynamical resolution and convergence tests

CERN Document Server

Hubber, D A; Goodwin, S P

2013-01-01

We compare the results for a set of hydrodynamical tests performed with the AMR finite volume code, MG and the SPH code, SEREN. The test suite includes shock tube tests, with and without cooling, the non-linear thin-shell instability and the Kelvin-Helmholtz instability. The main conclusions are : (i) the two methods converge in the limit of high resolution and accuracy in most cases. All tests show good agreement when numerical effects (e.g. discontinuities in SPH) are properly treated. (ii) Both methods can capture adiabatic shocks and well-resolved cooling shocks perfectly well with standard prescriptions. However, they both have problems when dealing with under-resolved cooling shocks, or strictly isothermal shocks, at high Mach numbers. The finite volume code only works well at 1st order and even then requires some additional artificial viscosity. SPH requires either a larger value of the artificial viscosity parameter, alpha_AV, or a modified form of the standard artificial viscosity term using the harm...

7. Plurality or convergence in sustainability reporting standards?

Directory of Open Access Journals (Sweden)

2013-11-01

Full Text Available Over the last years an increasing number of companies issued Corporate Social Responsibility (CSR or Sustainability Reports to complement their traditional financial reporting. Companies use various sustainability reporting standards or develop their own reporting frameworks starting from the existing ones. This variation of practices pointed out by empirical research raises questions about the quality and comparability of sustainability reporting, its role in the sustainable development, and also about the suitability of accepting the plurality of reporting frameworks or the need for convergence. This study aims to investigate the issues of plurality and convergence in sustainability reporting standards, by mobilizing the discourses on regulation and the case of a group of companies in the IT industry in order to shed some light on the current challenges in this area. We frame a discussion on the opportunities and pitfalls of convergence in sustainability reporting regulations and contribute to a better understanding of this issue by academics, preparers, users and standard setters

8. International Accounting Convergences Related to EU Admitance

Directory of Open Access Journals (Sweden)

Niculae Feleaga

2006-05-01

Full Text Available Starting from January 1, 2005, member countries of the European Union began the obligatory or optional application of the international standards IAS/IFRS for consolidated accounts, what means a revolution in financial reporting of the enterprises. In regards to the individual accounts (generally based on the national book-keeping standards these will converge gradually to referential international book-keeper on short and medium term. At the world level the process which dominates the accounting systems is the convergence between american and international reference system, followed immediatly more or less by the convergence between national accounting systems and the international one. Where Romania and its specialists are situated confronting this process? A reflection subject which finalises this article.

9. Convergence of Hybrid Space Mapping Algorithms

DEFF Research Database (Denmark)

2004-01-01

\\$mapsto \\$\\backslash\\$dR\\$ is convex and \\$f: \\$\\backslash\\$dR\\^n \\$\\backslash\\$mapsto \\$\\backslash\\$dR\\^m\\$ is smooth. Experience indicates that the combined method maintains the initial efficiency of the space mapping technique. We prove that the global convergence property of the classical technique is also......The space mapping technique is intended for optimization of engineering models which involve very expensive function evaluations. It may be considered a preprocessing method which often provides a very efficient initial phase of an optimization procedure. However, the ultimate rate of convergence...... may be poor, or the method may even fail to converge to a stationary point. We consider a convex combination of the space mapping technique with a classical optimization technique. The function to be optimized has the form \\$H \\$\\backslash\\$circ f\\$ where \\$H: \\$\\backslash\\$dR\\^m \\$\\backslash...

10. Core Backbone Convergence Mechanisms and Microloops Analysis

Directory of Open Access Journals (Sweden)

Abdelali Ala

2012-07-01

Full Text Available In this article we study approaches that can be used to minimise the convergence time, we also make a focus on microloops phenomenon, analysis and means to mitigate them. The convergence time reflects the time required by a network to react to a failure of a link or a router failure itself. When all nodes (routers have updated their respective routing and forwarding databases, we can say the network has converged. This study will help in building real-time and resilient network infrastructure, the goal is to make any evenement in the core network, as transparent as possible to any sensitive and real-time flows. This study is also, a deepening of earlier works presented in [10] and [11].

11. EVALUATION OF ECONOMIC CONVERGENCE IN ROMANIA

Directory of Open Access Journals (Sweden)

CUCO PAULA – ROXANA,

2016-10-01

Full Text Available This article aims to highlight the process of regional convergence (regarding income wage per capita or on the contrary, the process of regional divergence, between the 42 counties as reference territorial units in Romania, within the period 2005-2014. In the econometric analyze, the models that were developed had the aim to assess the role of macroeconomic determinants on the average net income per capita, exactly the possibility of a more dynamic growth of wages in poorer counties. The results showed a clear trend towards wage convergence, under the impact of multidimensional factors of influence. Our findings confirm the literature on regional convergence, pointing out the importance of economic development level, quality of human capital, technical progress and intensity of innovation activity, improving labor market integration and even a dynamic entrepreneurial activity.

12. Science and technology convergence: with emphasis for nanotechnology-inspired convergence

Science.gov (United States)

Bainbridge, William S.; Roco, Mihail C.

2016-07-01

Convergence offers a new universe of discovery, innovation, and application opportunities through specific theories, principles, and methods to be implemented in research, education, production, and other societal activities. Using a holistic approach with shared goals, convergence seeks to transcend existing human limitations to achieve improved conditions for work, learning, aging, physical, and cognitive wellness. This paper outlines ten key theories that offer complementary perspectives on this complex dynamic. Principles and methods are proposed to facilitate and enhance science and technology convergence. Several convergence success stories in the first part of the 21st century—including nanotechnology and other emerging technologies—are discussed in parallel with case studies focused on the future. The formulation of relevant theories, principles, and methods aims at establishing the convergence science.

13. Convergence of Wavelet Expansions in the Orlicz Space

Institute of Scientific and Technical Information of China (English)

Chang Mei TAN

2011-01-01

In this paper we study the convergence in norm and pointwise convergence of wavelet expansion in the Orlicz spaces, and prove that, under certain conditions on the wavelet, the wavelet expansion converges in the Orlicz-norm and also converges almost everywhere.

14. Specialisation and Convergence in European Regions

Directory of Open Access Journals (Sweden)

Enrico Marelli

2007-09-01

Full Text Available The purpose of this paper was to analyze specialization and convergence of European countries and regions, within the framework of integration in the EU. This is important not only for long-term real convergence processes, but also for a proper functioning of the monetary union (in the line of research on the OCA's criteria, asymmetry of shocks and synchronization of business cycles. The position of new member states is particularly delicate, also considering the forthcoming adoption of the euro by some of them. As indicated by the EU Treaty, economic growth should be balanced with economic and social cohesion that includes a careful consideration of regional disparities. Our empirical investigation focuses on the regions of EU25, further broken up into other relevant groupings (EU15, EMU, and the new members' EU10 group, over the period from 1980 (or 1990 for EU10 to 2005. This paper considers a rather fine regional disaggregation (NUTS-2 level, counting 250 regions. The analysis of different indices of specialisation point to a prevalent increase of homogeneity of sector structures across European regions, although in some cases (especially in the industrial sector and in some services specialisation has increased. For convergence, a sigma convergence's analysis confirms a reduction of disparities, both at a country and regional level. However, a trade-off between fast national growth and internal distribution has emerged in the early stages of development, as in the case of new members. Moreover, beta convergence has also been established - regarding per capita income, employment and productivity - for almost all territorial aggregates (excluding the new members since 1999. The addition of structural variables, following a beta-conditional approach, indicates a positive role for services and a negative impact of agriculture. Finally, some preliminary results have been obtained by the innovative inclusion of specialisation indices within

15. ON CONVERGENCE OF WAVELET PACKET EXPANSIONS

Institute of Scientific and Technical Information of China (English)

Morten Nielsen

2002-01-01

It is well known that the-Walsh-Fourier expansion of a function from the block space ([0, 1 ) ), 1 ＜q≤∞, converges pointwise a.e. We prove that the same result is true for the expansion of a function from in certain periodixed smooth periodic non-stationary wavelet packets bases based on the Haar filters. We also consider wavelet packets based on the Shannon filters and show that the expansion of Lp-functions, 1＜p＜∞, converges in norm and pointwise almost everywhere.

16. ON THE CONVERGENCE OF COMPLEX SOR

Institute of Scientific and Technical Information of China (English)

2001-01-01

In order to solve the linear algebraic system AX=b in complex domain, where A is a weakly cyclic of index p= 3 matrix (p-cyclic matrix), the convergence properties of SOR are stud ied in the paper. In section 1, we give some definitions. In section 2, the necessary conditions for convergent complex SOR are given moreover the necessary and su fficient conditions in some special situations are also presented. In section 3, we expand the techniques applied by R.S. Varga et al., and it is established that the results of R.S. Varga et. al. are special cases of our work.

17. Large Field Cutoffs Make Perturbative Series Converge

CERN Document Server

Meurice, Y

2002-01-01

For lambda phi^4 problems, convergent perturbative series can be obtained by cutting off the large field configurations. The modified series converge to values exponentially close to the exact ones. For lambda larger than some critical value, the method outperforms Pade approximants and Borel summations. We discuss some aspects of the semi-classical methods used to calculate the modified Feynman rules and estimate the error associated with the procedure. We provide a simple numerical example where the procedure works despite the fact that the Borel sum has singularities on the positive real axis.

18. Large field cutoffs make perturbative series converge

Science.gov (United States)

Meurice, Yannick

2002-03-01

For λφ 4 problems, convergent perturbative series can be obtained by cutting off the large field configurations. The modified series converge to values exponentially close to the exact ones. For λ larger than some critical value, the method outperforms Padé approximants and Borel summations. We discuss some aspects of the semi-classical methods used to calculate the modified Feynman rules and estimate the error associated with the procedure. We provide a simple numerical example where the procedure works despite the fact that the Borel sum has singularities on the positive real axis.

19. Convergent Double Auction Mechanism for a Prosumers’ Decentralized Smart Grid

Directory of Open Access Journals (Sweden)

2015-10-01

Full Text Available In this paper, we propose a novel automated double auction mechanism called convergent linear function submission-based double-auction (CLFS-DA for a prosumers’ decentralized smart grid. The target decentralized smart grid is a regional electricity network that consists of many prosumers that have a battery and a renewable energy-based generator, such as photovoltaic cells. In the proposed double-auction mechanism, each intelligent software agent representing each prosumer submits linear demand and supply functions to an automated regional electricity market where they are registered. It is proven that the CLFS-DA mechanism is guaranteed to obtain one of the global optimal price profiles in addition to it achieving an exact balance between demand and supply, even through the learning period. The proof of convergence is provided on the basis of the theory of LFS-DA, which gives a clear bridge between a function submission-based double auction and a dual decomposition (DD-based real-time pricing procedure. The performance of the proposed mechanism is demonstrated numerically through a simulation experiment.

20. Design basis 2

Energy Technology Data Exchange (ETDEWEB)

Larsen, G.; Soerensen, P. [Risoe National Lab., Roskilde (Denmark)

1996-09-01

Design Basis Program 2 (DBP2) is comprehensive fully coupled code which has the capability to operate in the time domain as well as in the frequency domain. The code was developed during the period 1991-93 and succeed Design Basis 1, which is a one-blade model presuming stiff tower, transmission system and hub. The package is designed for use on a personal computer and offers a user-friendly environment based on menu-driven editing and control facilities, and with graphics used extensively for the data presentation. Moreover in-data as well as results are dumped on files in Ascii-format. The input data is organized in a in-data base with a structure that easily allows for arbitrary combinations of defined structural components and load cases. (au)

1. CONVERGENCE OF REAL WAGES IN RURAL AREAS IN POLAND

OpenAIRE

2016-01-01

The article concerns the spatial diversity of rural areas. The aim of the article is to evaluate whether the process of convergence of real wages in rural areas in Poland can be observed. The author focuses on two concepts of convergence: absolute (unconditional) beta convergence and sigma convergence. The analysis regards rural districts at NUTS-4 level for 2002–2014. It was stated that rural areas in Poland became similar (converge) in terms of real wages what can help reducing the di...

2. Testing for convergence from the micro-level

OpenAIRE

Giorgio Fazio; Davide Piacentino

2011-01-01

In the growth literature, researchers are typically concerned with macro convergence. However, to the extent that macro dynamics result from the underlying microeconomic relations, convergence should also be investigated at the micro-level. In this paper, we suggest an approach that allows exploiting large micro panels to test for convergence. Compared to the traditional convergence analysis, this approach allows obtaining, at the same time, β and σ like convergence parameters for both the mi...

3. Crystalizing the Spinon Basis

OpenAIRE

1995-01-01

The quasi-particle structure of the higher spin XXZ model is studied. We obtained a new description of crystals associated with the level $k$ integrable highest weight $U_q(\\widehat{sl_2})$ modules in terms of the creation operators at $q=0$ (the crystaline spinon basis). The fermionic character formulas and the Yangian structure of those integrable modules naturally follow from this description. We have also derived the conjectural formulas for the multi quasi-particle states at $q=0$.

4. Controlled stochastic networks in heavy traffic: Convergence of value functions

CERN Document Server

Budhiraja, Amarjit; 10.1214/11-AAP784

2012-01-01

Scheduling control problems for a family of unitary networks under heavy traffic with general interarrival and service times, probabilistic routing and an infinite horizon discounted linear holding cost are studied. Diffusion control problems, that have been proposed as approximate models for the study of these critically loaded controlled stochastic networks, can be regarded as formal scaling limits of such stochastic systems. However, to date, a rigorous limit theory that justifies the use of such approximations for a general family of controlled networks has been lacking. It is shown that, under broad conditions, the value function of the suitably scaled network control problem converges to that of the associated diffusion control problem. This scaling limit result, in addition to giving a precise mathematical basis for the above approximation approach, suggests a general strategy for constructing near optimal controls for the physical stochastic networks by solving the associated diffusion control problem...

5. Evaluation of convergence behavior of metamodeling techniques for bridging scales in multi-scale multimaterial simulation

Energy Technology Data Exchange (ETDEWEB)

Sen, Oishik, E-mail: oishik-sen@uiowa.edu [Mechanical and Industrial Engineering, The University of Iowa, Iowa City, IA 52242 (United States); Davis, Sean, E-mail: sean.davis@mail.mcgill.ca [Aerospace Engineering, San Diego State University, San Diego, CA 92115 (United States); Jacobs, Gustaaf, E-mail: gjacobs@sdsu.edu [Aerospace Engineering, San Diego State University, San Diego, CA 92115 (United States); Udaykumar, H.S., E-mail: hs-kumar@uiowa.edu [Mechanical and Industrial Engineering, The University of Iowa, Iowa City, IA 52242 (United States)

2015-08-01

The effectiveness of several metamodeling techniques, viz. the Polynomial Stochastic Collocation method, Adaptive Stochastic Collocation method, a Radial Basis Function Neural Network, a Kriging Method and a Dynamic Kriging Method is evaluated. This is done with the express purpose of using metamodels to bridge scales between micro- and macro-scale models in a multi-scale multimaterial simulation. The rate of convergence of the error when used to reconstruct hypersurfaces of known functions is studied. For sufficiently large number of training points, Stochastic Collocation methods generally converge faster than the other metamodeling techniques, while the DKG method converges faster when the number of input points is less than 100 in a two-dimensional parameter space. Because the input points correspond to computationally expensive micro/meso-scale computations, the DKG is favored for bridging scales in a multi-scale solver.

6. Constructive Sets in Computable Sets

Institute of Scientific and Technical Information of China (English)

傅育熙

1997-01-01

The original interpretation of the constructive set theory CZF in Martin-Loef's type theory uses the‘extensional identity types’.It is generally believed that these‘types’do not belong to type theory.In this paper it will be shown that the interpretation goes through without identity types.This paper will also show that the interpretation can be given in an intensional type theory.This reflects the computational nature of the interpretation.This computational aspect is reinforced by an ω-Set moel of CZF.

7. Convergence of approximations of monotone gradient systems

OpenAIRE

Zambotti, Lorenzo

2006-01-01

We consider stochastic differential equations in a Hilbert space, perturbed by the gradient of a convex potential. We investigate the problem of convergence of a sequence of such processes. We propose applications of this method to reflecting O.U. processes in infinite dimension, to stochastic partial differential equations with reflection of Cahn-Hilliard type and to interface models.

8. World health inequality: convergence, divergence, and development.

Science.gov (United States)

Clark, Rob

2011-02-01

Recent studies characterize the last half of the twentieth century as an era of cross-national health convergence, with some attributing welfare gains in the developing world to economic growth. In this study, I examine the extent to which welfare outcomes have actually converged and the extent to which economic development is responsible for the observed trends. Drawing from estimates covering 195 nations during the 1955-2005 period, I find that life expectancy averages converged during this time, but that infant mortality rates continuously diverged. I develop a narrative that implicates economic development in these contrasting trends, suggesting that health outcomes follow a "welfare Kuznets curve." Among poor countries, economic development improves life expectancy more than it reduces infant mortality, whereas the situation is reversed among wealthier nations. In this way, development has contributed to both convergence in life expectancy and divergence in infant mortality. Drawing from 674 observations across 163 countries during the 1980-2005 period, I find that the positive effect of GDP PC on life expectancy attenuates at higher levels of development, while the negative effect of GDP PC on infant mortality grows stronger.

9. Strong Ideal Convergence in Probabilistic Metric Spaces

Celaleddin Şençimen; Serpil Pehlivan

2009-06-01

In the present paper we introduce the concepts of strongly ideal convergent sequence and strong ideal Cauchy sequence in a probabilistic metric (PM) space endowed with the strong topology, and establish some basic facts. Next, we define the strong ideal limit points and the strong ideal cluster points of a sequence in this space and investigate some properties of these concepts.

10. Strong convergence results for hemivariational inequalities

Institute of Scientific and Technical Information of China (English)

LIU Zhenhai; ZOU Jiezhong

2006-01-01

The purpose of this paper is to study a regularization method of solutions of ill-posed problems involving hemivariational inequalities in Banach spaces. Under the assumption that the hemivariational inequality is solvable, a strongly convergent approximation procedure is designed by means of the so-called Browder-Tikhonov regularization method. Our results generalize and extend the previously known theorems.

11. [Conservative and surgical treatment of convergence excess].

Science.gov (United States)

Ehrt, O

2016-07-01

Convergence excess is a common finding especially in pediatric strabismus. A detailed diagnostic approach has to start after full correction of any hyperopia measured in cycloplegia. It includes measurements of manifest and latent deviation at near and distance fixation, near deviation after relaxation of accommodation with addition of +3 dpt, assessment of binocular function with and without +3 dpt as well as the accommodation range. This diagnostic approach is important for the classification into three types of convergence excess, which require different therapeutic approaches: 1) hypo-accommodative convergence excess is treated with permanent bifocal glasses, 2) norm-accommodative patients should be treated with bifocals which can be weaned over years, especially in patients with good stereopsis and 3) non-accommodative convergence excess and patients with large distance deviations need a surgical approach. The most effective operations include those which reduce the muscle torque, e. g. bimedial Faden operations or Y‑splitting of the medial rectus muscles.

12. Sweet! Generation "D" Takes on Media Convergence.

Science.gov (United States)

Tarpenning, David; Schaub, Laura

2002-01-01

Notes that professional journalists continually emphasize the need for developing skills for all delivery systems. Proposes that students interested in journalism should learn about technology and develop projects without the guidance of a teacher or advisor. Describes students' experience with media convergence in a summer journalism workshop.…

13. Intermediates and Generic Convergence to Equilibria

DEFF Research Database (Denmark)

Freitas, Michael Marcondes de; Wiuf, Carsten; Feliu, Elisenda

2016-01-01

Known graphical conditions for the generic or global convergence to equilibria of the dynamical system arising from a reaction network are shown to be invariant under the so-called successive removal of intermediates, a systematic procedure to simplify the network, making the graphical conditions...

14. Phonological Convergence in a Contracting Language Variety

Science.gov (United States)

Bullock, Barbara E.; Gerfen, Chip

2004-01-01

Most work investigating the role of convergence in situations of language attrition has focused on the morpho-syntactic restructuring of the dying language variety. A central concern of such research has been untangling the factors driving the restructuring with an eye towards establishing whether the changes observed are best viewed as externally…

15. Professionalization in Universities and European Convergence

Science.gov (United States)

Vivas, Amparo Jimenez; Hevia, David Menendez Alvarez

2009-01-01

The constant assessment of the quality of higher education within the framework of European convergence is a challenge for all those universities that wish their degrees and diplomas to reflect a unified Europe. As is the case in any assessment, change and review process, the quest to improve quality implies measuring achievement of the objectives…

16. 1-Convergence of Complex Double Fourier Series

Kulwinder Kaur; S S Bhatia; Babu Ram

2003-11-01

It is proved that the complex double Fourier series of an integrable function (, ) with coefficients {} satisfying certain conditions, will converge in 1-norm. The conditions used here are the combinations of Tauberian condition of Hardy–Karamata kind and its limiting case. This paper extends the result of Bray [1] to complex double Fourier series.

17. Professional Communication and Translation in Convergence

DEFF Research Database (Denmark)

Gnecci, Marusca; Maylath, Bruce; Mousten, Birthe;

2008-01-01

As translation of technical documents becomes commonplace, and as translation becomes more automated, the roles of translator and technical communicator appear to be converging. This paper examines the trend revealed from recent surveys, and it suggests further research to determine if the trend ...... is likely to continue. The  paper also provides recommendations for academic programs interested in adjusting to the trend....

18. Improving Results on Convergence of AOR Method

Directory of Open Access Journals (Sweden)

Guangbin Wang

2012-01-01

Full Text Available We present some sufficient conditions on convergence of AOR method for solving Ax=b with A being a strictly doubly α diagonally dominant matrix. Moreover, we give two numerical examples to show the advantage of the new results.

19. China's Macroeconomic Development: Stages and Nonlinear Convergence

Institute of Scientific and Technical Information of China (English)

Pingyao Lai

2006-01-01

The central theme of this paper is that China's macroeconomic development can be divided into three distinct stages with significant trend changes. Market-oriented reform and opening to the outside world provide main driving forces for the convergence. However, the gradual reform and some inappropriate policies have caused serious ups and downs in China's macroeconomic performance.

20. Culture and Social Psychology: Converging Perspectives

Science.gov (United States)

Dimaggio, Paul; Markus, Hazel Rose

2010-01-01

Views of culture in psychology and sociology have converged markedly in the past two decades. Both have rejected what Adams and Markus (2004) refer to as the "entity" conception of culture--the view that culture is coherent, stable, and located in the heads of collectivities' members--in favor of more supple and dynamic constructs. Culture, in…
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