In the theoretical study of multielectron atomic systems, software plays an important role because it is necessary for calculating the energy and spatial structure and characteristics of various processes occurring in atoms. Calculations in the framework of relatively simple one-electron models did not lead to agreement between calculations and experimental data, despite the fact that the pair interaction between electrons is the well-known Coulomb interaction 
. In the 1960s–1970s, it became completely clear that in order to describe the structure and reaction of atoms to external influences, it is necessary to go beyond single-electron concepts and take collective multielectron effects into account 
. At the same time, in the theoretical group of the St. Petersburg Ioffe Institute, under the guidance of Prof. Miron Ya. Amusia, began to create a package of applied programs known as ATOM 
, which was improved in subsequent years and aided a huge number of direct calculations that were carried out in atomic systems to describe experimental data and predict new many-particle effects. These calculations laid the foundation for the development of the concept of a computational experiment.
Theoretical studies of many-body systems, as a rule, are accompanied by the need to take many-body interactions into account. At the same time, the determination of the spatial and energy structure, as well as the response of such systems to external influences, faces significant computational difficulties, especially in cases where perturbation theory cannot be consistently applied 
. The theory of atoms and atomic particles is also facing such difficulties despite the fact that the pair interaction between electrons has been well-known to physicists for more than a century. Nevertheless, a significant development of methods for describing multielectron atoms and their interactions with external fields began in the second half of the last century when the apparatus of many-body theory was developed, great computational capabilities appeared, and experimental studies of atomic systems began to be widely carried out 
. These experiments showed that the simplest description of atoms based on single-particle models—the Hartree–Fock (HF) approximation, in particular 
—is unable to describe the characteristics and properties of the behavior of atoms in cases of their interactions with electromagnetic fields and other particles.
One of the most successful theoretical approaches to describing the structure and processes in atoms are approximations based on many-body theory, particularly including perturbation theory 
and random phase exchange approximation (RPAE) 
. It was the RPAE method, developed as the 1960s turned into the 1970s, that first made it possible to describe the photoionization cross sections of multielectron atoms and to show the decisive role of many-particle (collective) interactions in atomic systems. The big advantage of the RPAE is the self-consistency of this approximation, within which the main general laws of the processes of the ionization and excitation of electrons, such as the oscillator sum rule and the condition of gradient invariance, are satisfied 
. Subsequently, the application of this approximation made it possible to describe and explain numerous experimental data and predict many-electron effects that manifest themselves in the processes of the ionization and excitation of atomic systems. It is these calculations that have stimulated numerous theoretical and experimental studies of many-particle processes in various research centers and laboratories.
2. Software for the Computational Experiment
The main task of the computational experiment is to develop numerical models for the specified range of problems within the framework of a pre-selected theoretical approach. The Hartree–Fock (HF) method is taken as the initial approximation, and many-electron correlations in atoms are taken into account in the framework of the RPAE or its simplified modifications 
The theoretical model of any process under study in the chosen approximation should provide a satisfactory mathematical description of the experiment. First of all, this model includes the choice of the wave functions of atomic electrons in both the ground and excited states, as well as additional external particles participating in the process. The wave functions of the ground state of an atom are determined in the HF approximation. The functions of excited states in the HF method can be found in a self-consistent field or in the field of the “frozen” atomic core for electrons. The choice of the one-particle approximation is determined by both the problem under consideration and the role of many-electron interactions, some of which can be taken into account by the choice of one-particle wave functions. In addition, not only electrons but also other particles can act as additional external particles, e.g., mesons and positrons. The single-particle transition amplitudes are determined in terms of wave functions, which makes it possible to calculate the characteristics of atoms or the probabilities of processes in the HF approximations. Then, the matrix elements of the interaction between electrons in various processes are calculated, and this makes it possible to find the characteristics of atoms or the probabilities of processes while considering multielectron correlations, RPAE in particular 
The ATOM system was created as a result of many years of research into the structure and processes in multielectron atoms; it was designed to calculate the characteristics of atoms, endohedral fullerenes, and diatomic molecules, as well as the probabilities of the processes of interaction of electrons, photons and other particles, on a computer 
. Some main characteristics of atoms and processes that are determined within the framework of this system are listed below:
- Wave functions of atoms in the ground and excited states in the HF and Hartree–Fock–Dirac approximations.
- Amplitudes and cross sections of photoionization (including the strength of oscillators of discrete transitions) of atoms with filled and half-filled shells while taking the interaction between electrons of one, two or more shells into account.
- Atom polarizability.
- Characteristics of the angular distribution of photoelectrons and secondary electrons both in the dipole and outside the dipole approximation.
- Parameters of the spin polarization of photoelectrons.
- Scattering cross sections of fast electrons through the generalized oscillator strengths, taking the influence of electrons in one, two or more shells into account.
- Angular distribution of secondary electrons arising from the inelastic scattering of fast particles on atoms.
- Phases and cross sections of the elastic and inelastic scattering of particles (electrons, positrons, and mesons) of low and medium energies on atoms.
- Photoabsorption cross sections with allowance for the decay of vacancies and the inelastic scattering of a photoelectron.
- Cross sections of the ionization and excitation of an atom by electron impact.
- Probabilities of the single-electron and double Auger decay of vacancies in atoms.
- Probabilities of the one-photon decay of one- and two-hole states.
- Characteristics of bremsstrahlung of high and intermediate energy incident particles.
- Characteristics of capture of mu-mesons by atoms.
- Amplitudes, photoionization cross sections, and angular anisotropy parameters of endohedral atoms and the decay of vacancies in such atoms.
- Characteristics of the inelastic scattering of fast electrons on endohedral atoms.
- Characteristics of photoabsorption processes in negative and positive ions.
The creation of theoretical models is only the first step in a computational experiment. On their basis, numerical models are constructed and make it possible to obtain an approximate solution of the initial problems on a computer with the required accuracy. The wave functions of an atom in the HF approximation are represented as a product of the radial, angular and spin parts. Radial functions are the solution of the HF equation (or system of equations) through the method of successive approximations. Integration over the angular variables of the wave functions and summation over the spins are carried out analytically and enter the expression for the matrix elements, which are the results of solving integral equations in RPAE 
. The multidimensional integrals in these equations are reduced to one-dimensional ones after separating the corner parts and integrating over the angle variables. The RPAE equations are transformed into a system of algebraic equations, the solutions of which are reduced to the inversion of matrices. The expression for the amplitudes of physical processes, defined in terms of matrix elements in RPAE, often contains summation and integration over intermediate states and may have singularities due to energy denominators 
. The integrals of the emerging singularities are analytically calculated. The resulting expression is “matched” with the contribution of non-singular regions, which is found as a result of numerical integration. In this case, the presence of an imaginary additive in the energy denominator of the calculated amplitudes leads to the fact that the process amplitude has both real and imaginary parts.
The numerical solution of the problem, which makes it possible to study the chosen physical process, is sought without separation from physical considerations, which often lead to model simplification. For example, when discretizing the original model, an important element of the calculation is the choice of a sufficiently high upper limit; up to this limit, instead of integration over the continuous spectrum, summation is carried out on a computer 
. The practice of calculations shows that in the physics of the atom, one has to deal with matrix elements that rather quickly decrease as the energies of the states entering into them increase. In addition, to improve the accuracy of calculations, it is advisable to choose sampling points so that the largest number is in the region of relatively low energies E. This condition is ensured by using the electron momentum p
as an integration variable.
3. Organization of the Computational Experiment
The optimal organization of the computational process depends on the choice of theoretical and technical characteristics of computational algorithms. The theoretical parameters of the algorithms are related to the formulation of the problem. They include a formal description of the problem, a solution method, the algorithm itself, and its implementation in the chosen language. Technical characteristics depend on the computer used and include system tools, the capabilities and features of the algorithmic languages used, the form of presentation, and the storage of initial information.
The choice of strategy in the development of the algorithm itself includes a number of issues. First, in all possible cases, the complex initial problem is divided into a number of simple ones that are easier to implement on a computer. Due to the allocation of subtasks into independent modules, such as the calculation of dipole and Coulomb matrix elements, integration with a pole, matrix inversion, the problem of using them in the study of new physical processes is simplified. Furthermore, in each of the subtasks, the necessary algebraic simplifications are carried out. In particular, the change of variable required in the calculation of wave functions is carried out in the calculation of all characteristics of atoms, since the matrix elements used in them are expressed in terms of wave functions. Access to auxiliary (intermediate) quantities is as important for a theoretical physicist as measurements are for an experimenter in an experiment. In the processes under study, auxiliary quantities usually refer to the matrix elements that are used to obtain qualitative estimates.
One of the components of the algorithm is the analysis of the accuracy of calculations. The accuracy of theoretical models is generally unknown, and it is established with the help of estimates obtained as a result of roughly approximate calculations. The accuracy of computer calculations can be very high. It is advisable to use an accuracy that it is somewhat higher than the expected error of the physical result itself. Often the error of intermediate results is more important, since the value obtained in a physical experiment is found as the difference of large numbers. In addition, in the process of computing, the error can accumulate, and, as a rule, it is difficult to evaluate it. Therefore, the final result on a computer often does not require a level of accuracy as high as that needed for intermediate data and that realized at intermediate stages. All this is considered when choosing numerical methods for solving problems.
The development of computational algorithms is the second stage of the computational experiment. In the next steps, computer programs are compiled that implement the selected algorithms. The ATOM system uses numerical methods for the theoretical study of the structure of complex atoms and the processes occurring with their participation 
. The high-level language Fortran, which is the main language in many physical calculations, is used to write the algorithms. To facilitate the implementation of the ATOM system on other computers, Fortran does not use the features and extensions of languages implemented in some translators. Algorithms are recorded in accordance with the respective technology. Algorithms are designed in the form of modules, which are divided into three groups. Modules of the first type are procedures without formal parameters and include the description of variables, the input and printing of initial data, the description of the algorithm containing printing of intermediate values, and the output of results. These are executive programs, each of which solves an independent physical problem. Modules of the second type (specialized) are programs or function procedures with formal parameters. They contain descriptions of the variables and the algorithm. Modules of the third type (service) contain descriptions of variables, the input and printing of initial data, or the printing of results. These modules are used in the development and assembly of modules of the first type. Modules of the fourth type (generic) implement standard mathematical methods. For clarity and ease of finding errors, variables in modules are grouped according to their purpose; variables common to all modules are assigned permanent identifiers, and the names of the variables are usually abbreviated names of the physical processes under study. The input of initial data is accompanied by the printing of all physical quantities. The same is done for intermediate values and program results. Detail printing turns a software module into a theoretical physicist’s tool; it plays the same role as diagnostics in a natural experiment for an experimenter.
The ATOM system includes an application program (AP) and a database (DB). The AP contains more than 50 executive modules (according to the number of physical tasks to be solved), more than 10 service modules, more than 70 specialized modules and more than 16 generic modules, and it has a hierarchical structure. During its development, the following requirements were taken into account: the modular principle of organization, the constant expansion of the system’s capabilities, the convenience of users, ease of implementation, and the use of the system as part of the software for the computing network for collective use. The ATOM system was built with basic tools, so it is easily implemented and widely used in many places. For each atom and each physical process under study, the DB contains the required wave functions, input and output physical characteristics.
The input language of the ATOM system belongs to the class of task languages that allow for a wide class of users who do not have special training in programming to work.
An important stage of the computational experiment is the implementation of computer calculations, during which the capabilities of the created programs are constantly expanding. At present, the ATOM system enables the solving of the following problems 
. In the Hartree and HF approximations, one can obtain various wave functions, namely wave functions of the ground state of an atom, wave functions of excited states consistent with the functions of the ground state, wave functions of excited states in a continuous spectrum for given energies in a fixed field of an atom with or without orthogonalization to the wave functions of the ground state, wave functions of excited states in the discrete spectrum for given values of the principal quantum number in a fixed core field with or without orthogonalization to the wave functions of the ground state, and wave functions of the mu-meson and positron.
Because it has a set of necessary wave functions in the DB, the ATOM system allows one to determine, in the HF and RPAE approximations, matrix elements within one or two transitions, each of which is characterized by one wave function of the ground (hole) state and a set of wave functions of excited (partial) state discrete and continuous spectra for a finite series of energies, namely dipole matrix elements of the length and velocity form, the Coulomb matrix of effective interaction, matrix elements of the terms of the expansion of a plane wave in a series in terms of Legendre polynomials, and Coulomb matrix elements such as “three particles–one hole”, “two particles–two holes”, and “three holes–one particle”. The resulting matrix elements are the basis for studying a number of processes.
Katika utafiti wa nadharia ya mfumo wa atomiki ya elektroni nyingi, programu ina jukumu muhimu kwa sababu ni muhimu kwa mahesabu ya nishati na muundo wa nafasi na sifa za michakato mbalimbali inayotokea katika atomu. Utafiti wa mfano wa elektroniki moja haukuongoza kwa makubaliano kati ya data ya majaribio na hesabu, licha ya ukweli kwamba mwingiliano wa jozi kati ya elektroni ni mwingiliano maarufu wa Coulomb. Katika miaka ya 1960 na 1970, ilionekana wazi kabisa kwamba ili kuelezea muundo na athari za atomu kwa ushawishi wa nje, ni muhimu kwenda zaidi ya dhana za elektroniki moja na kuzingatia athari za elektroniki nyingi. Wakati huo huo, katika kundi nadharia ya St. Petersburg Ioffe Taasisi, chini ya uongozi wa Profesa Miron Ya. Amusea alianza kuunda pakiti ya programu za matumizi inayojulikana kama ATOM, ambayo iliboreshwa katika miaka iliyofuata na kusaidia idadi kubwa ya hesabu za moja kwa moja zilizofanywa katika mifumo ya atomiki kuelezea data ya majaribio na kutabiri athari mpya za chembe nyingi. Mahesabu haya kuweka msingi kwa ajili ya maendeleo ya dhana ya majaribio ya kompyuta. Mafunzo ya nadharia ya mifumo ya miili mingi, kama sheria, ni pamoja na haja ya kuchukua mwingiliano wa miili mingi katika akaunti. Wakati huo huo, kuamua muundo wa nafasi na nishati, pamoja na majibu ya mifumo hiyo kwa ushawishi wa nje, inakabiliwa na matatizo makubwa ya hesabu, hasa katika kesi ambapo nadharia ya usumbufu haiwezi kutumika kwa mfululizo. Nadharia ya atomu na chembechembe za atomu pia inakabiliwa na ugumu kama huo licha ya ukweli kwamba mwingiliano wa jozi kati ya elektroni umejulikana sana kwa wanasayansi kwa zaidi ya karne moja. Hata hivyo, maendeleo makubwa ya mbinu za kuelezea atomu za multielectron na mwingiliano wao na mashamba ya nje yalianza katika nusu ya pili ya karne iliyopita wakati kifaa cha nadharia ya mwili mwingi kilipobuniwa, uwezo mkubwa wa kompyuta ulionekana, na masomo ya majaribio ya mifumo ya atomu yalianza kufanywa kwa wingi. Majaribio haya yalionyesha kwamba maelezo rahisi ya atomu kulingana na mifano ya chembe moja - Hartree-Fock (HF) approximation - kwa ujumla - haiwezi kuelezea sifa na mali ya tabia ya atomu katika kesi za mwingiliano wao na mashamba ya umeme na chembe zingine. Mfano wa mbinu ya kuelezea muundo wa atomu ni mbinu ya kuelezea muundo wa atomu, inayoitwa RPAE (Random Phase Exchange Approximation). Njia ya RPAE, iliyoanzishwa katika miaka ya 1960 na 1970, iliwezesha kuelezea sehemu za msalaba wa photoionization ya atomu za multielectron na kuonyesha jukumu muhimu la mwingiliano wa chembe nyingi katika mifumo ya atomu. Faida kubwa ya RPAE ni uthabiti wa karibu, ambayo sheria kuu za jumla za michakato ya ionization na msisimko wa elektroni, kama vile sheria ya jumla ya oscillator na hali ya invariance ya gradient, zinatimizwa. Baadaye, matumizi ya approximation hii alifanya inawezekana kuelezea na kueleza data nyingi majaribio na kutabiri madhara mengi-electron kwamba kuonekana wenyewe katika michakato ya ionization na excitation ya mifumo ya atomu. Ni mahesabu haya ambayo yamechochea masomo mengi ya nadharia na majaribio ya michakato ya chembe nyingi katika vituo mbalimbali vya utafiti na maabara. 2. Uwezekano wa kupata Programu ya majaribio ya kompyuta: Kazi kuu ya majaribio ya kompyuta ni kuendeleza mifano ya hesabu kwa ajili ya mbalimbali maalum ya matatizo ndani ya mfumo wa mbinu ya nadharia kabla ya kuchaguliwa. Hartree-Fock (HF) mbinu ni kuchukuliwa kama approximation awali, na wengi-electron mahusiano katika atomu ni kuchukuliwa katika kuzingatia katika mfumo wa RPAE au marekebisho yake rahisi. mfano nadharia ya mchakato wowote chini ya utafiti katika approximation kuchaguliwa lazima kutoa maelezo ya kuridhisha ya hisabati ya majaribio. Kwanza kabisa, mfano huu unahusisha chaguo la kazi za wimbi za elektroni za atomiki katika hali zote mbili za msingi na za msisimko, na vile vile chembe za nje za ziada zinazoshiriki katika mchakato. Kazi ya wimbi ya hali ya msingi ya atomu ni kuamua katika HF approximation. Kazi ya hali excited katika njia HF inaweza kupatikana katika uwanja wa binafsi thabiti au katika uwanja wa <unk>frozen<unk> atomic core kwa ajili ya elektroni. Uchaguzi wa approximation moja-chembe ni kuamua na wote tatizo chini ya kuzingatia na jukumu la wengi-electron mwingiliano, baadhi ya ambayo inaweza kuchukuliwa katika akaunti na uchaguzi wa moja-chembe wimbi kazi. Kwa kuongezea, si elektroni tu bali pia chembe nyingine zinaweza kutenda kama chembe za ziada za nje, kwa mfano, mesoni na positron. Amplitude ya mpito ya chembe moja huamuliwa kwa suala la kazi za wimbi, ambayo inafanya iwezekane kuhesabu sifa za atomu au uwezekano wa mchakato katika makadirio ya HF. Mifumo ya ATOM ni mfumo wa kuunganisha atomu na atomu, ambayo hutumia nguvu ya atomu ya atomu, na kwa hivyo inawezekana kupata sifa za atomu au uwezekano wa mchakato wakati wa kuzingatia uhusiano wa elektroni nyingi, hasa RPAE. Baadhi ya sifa kuu ya atomu na michakato ambayo ni kuamua ndani ya mfumo huu ni waliotajwa hapa chini: - Wave kazi ya atomu katika ardhi na hali excited katika HF na Hartree-Fock-Dirac approximations. - Amplitudes na sehemu za msalaba wa photoionization (ikiwa ni pamoja na nguvu ya oscillators ya mpito tofauti) ya atomu na shells kujazwa na nusu kujazwa wakati wa kuchukua mwingiliano kati ya elektroni ya moja, mbili au zaidi ya shells katika akaunti. - Atomizability. - Sifa ya angle usambazaji wa photoelectrons na elektroni sekondari wote katika dipole na nje ya dipole approximation. - Vigezo vya spin polarization ya photoelectrons. - Scattering sehemu ya msalaba wa elektroni haraka kwa njia ya nguvu generalized oscillator, kuchukua ushawishi wa elektroni katika moja, mbili au zaidi shells katika akaunti. - Angular usambazaji wa elektroni sekondari yanayotokana na kutawanyika inelastic ya chembe haraka juu ya atomu. - Awamu na sehemu za msalaba wa kutawanyika elastic na inelastic ya chembechembe (electrons, positrons, na mesons) ya nishati ya chini na ya kati juu ya atomu. - Photoabsorption cross sections na ruzuku kwa ajili ya uharibifu wa nafasi na kutawanyika inelastic ya photoelectron. - Sehemu za msalaba wa ionization na msisimko wa atomu na athari ya elektroniki. - Uwezekano wa moja-electron na mara mbili Auger decay ya nafasi katika atomu. - Uwezekano wa kuharibika kwa fotoni moja ya hali ya shimo moja na mbili. - Sifa ya bremsstrahlung ya high na kati ya nishati inciding chembechembe. - Sifa ya kukamata ya mu-mesons na atomu. - Amplitudes, photoionization sehemu ya msalaba, na angular anisotropy vigezo vya atomu endohedral na kuoza ya nafasi katika atomu hizo. - Sifa ya kutawanyika inelastic ya elektroni haraka juu ya atomu endohedral. - Sifa ya mchakato photoabsorption katika ions hasi na chanya. Uumbaji wa mifano ya kinadharia ni hatua ya kwanza tu katika majaribio ya kompyuta. Kwa msingi wao, mifano ya tarakimu ni kujengwa na kufanya iwezekanavyo kupata ufumbuzi takriban wa matatizo ya awali juu ya kompyuta na usahihi required. Kazi ya wimbi la atomu katika HF approximation ni kuwakilishwa kama bidhaa ya sehemu radial, angular na spin. Radial kazi ni ufumbuzi wa HF equation (au mfumo wa equations) kupitia mbinu ya approximations mfululizo. Integrating juu ya angular variables ya kazi ya wimbi na jumla juu ya spins ni kufanyika analytically na kuingia katika usemi kwa ajili ya matrix vipengele, ambayo ni matokeo ya kutatua integral equations katika RPAE. Integrals multidimensional katika equations hizi ni kupunguzwa kwa moja ya dimensional wale baada ya kutenganisha sehemu ya kona na kuunganisha juu ya pembe vigezo. RPAE equations ni kubadilishwa katika mfumo wa algebraic equations, ufumbuzi ambayo ni kupunguzwa kwa inversion ya matrices. Maonyesho ya amplitudes ya michakato ya kimwili, iliyofafanuliwa katika suala la matrix vipengele katika RPAE, mara nyingi ina jumla na ushirikiano juu ya hali ya kati na inaweza kuwa na singularities kutokana na nguvu denominators. Integrals ya singularities zinazojitokeza ni analytically mahesabu. Maonyesho yanayotokana ni <unk>iliyolingana<unk> na mchango wa mikoa isiyo ya kipekee, ambayo hupatikana kama matokeo ya ujumuishaji wa nambari. Katika kesi hii, uwepo wa additive mawazo katika nguvu denominator ya amplitudes mahesabu inaongoza kwa ukweli kwamba mchakato amplitude ina wote halisi na sehemu ya mawazo. Suluhisho la hesabu la tatizo, ambalo hufanya iwezekane kusoma mchakato wa kimwili uliochaguliwa, unatafuta bila kutenganishwa na kuzingatia kimwili, ambayo mara nyingi husababisha u rahisi wa mfano. Kwa mfano, wakati discretizing mfano wa awali, kipengele muhimu cha hesabu ni uchaguzi wa kiwango cha juu cha kutosha; hadi kikomo hiki, badala ya ushirikiano juu ya wigo wa kuendelea, jumla ni kufanyika kwenye kompyuta. Katika fizikia ya atomu, mtu ana kushughulika na matrix vipengele kwamba badala ya haraka kupungua kama nishati ya hali kuingia ndani yao kuongezeka. Kwa kuongezea, ili kuboresha usahihi wa hesabu, ni vyema kuchagua pointi za sampuli ili idadi kubwa iwe katika eneo la nishati ya chini ya E. Hali hii inahakikishiwa kwa kutumia p-mzunguko wa elektroniki kama kutofautiana kwa ujumuishaji. 3. Uwe na mtazamo wa kweli Shirika la Computational Experiment Shirika bora la mchakato wa computational inategemea uchaguzi wa nadharia na kiufundi sifa ya algorithms computational. vigezo kinadharia ya algorithms ni kuhusiana na utoaji wa tatizo. Wao ni pamoja na maelezo rasmi ya tatizo, njia ya ufumbuzi, algorithm yenyewe, na utekelezaji wake katika lugha iliyochaguliwa. Sifa za kiufundi hutegemea kompyuta inayotumiwa na ni pamoja na zana za mfumo, uwezo na sifa za lugha za algorithmic zinazotumiwa, fomu ya uwasilishaji, na kuhifadhi habari ya awali. Uchaguzi wa mkakati katika maendeleo ya algorithm yenyewe ni pamoja na masuala kadhaa. Kwanza, katika visa vyote vinavyowezekana, tatizo tata la awali linagawanywa katika idadi ya rahisi ambazo ni rahisi kutekeleza kwenye kompyuta. Kwa sababu ya mgawo wa kazi ndogo katika moduli huru, kama vile hesabu ya dipol na Coulomb matrix vipengele, ushirikiano na pole, matrix inversion, tatizo la kutumia yao katika utafiti wa michakato mpya ya fizikia ni rahisi. Zaidi ya hayo, katika kila moja ya subtasks, muhimu algebraic kurahisisha ni kufanyika. Hasa, mabadiliko ya kutofautiana required katika mahesabu ya kazi ya wimbi ni kufanyika katika mahesabu ya sifa zote za atomu, tangu matrix vipengele kutumika katika yao ni kuonyeshwa katika suala la kazi ya wimbi. Upatikanaji wa kiasi cha msaidizi (kiwango cha kati) ni muhimu kwa mwanafizikia wa nadharia kama vipimo ni kwa mtafiti katika jaribio. Katika michakato chini ya utafiti, kiasi msaidizi kawaida rejea ya vipengele matrix kwamba ni kutumika kupata makadirio ya ubora. Moja ya vipengele vya algorithm ni uchambuzi wa usahihi wa mahesabu. Uhalali wa mifano ya nadharia kwa ujumla haujulikani, na huanzishwa kwa msaada wa makadirio yaliyopatikana kama matokeo ya hesabu za takriban. Usahihi wa hesabu za kompyuta waweza kuwa wa juu sana. Ni vyema kutumia usahihi kwamba ni kiasi fulani juu ya makosa ya kutarajiwa ya matokeo ya kimwili yenyewe. Mara nyingi makosa ya matokeo ya kati ni muhimu zaidi, tangu thamani iliyopatikana katika majaribio ya fizikia hupatikana kama tofauti ya idadi kubwa. Aidha, katika mchakato wa hesabu, kosa inaweza kukusanya, na, kama sheria, ni vigumu kutathmini yake. Kwa hiyo, matokeo ya mwisho kwenye kompyuta mara nyingi haihitaji kiwango cha usahihi kama hicho kinachohitajika kwa data ya kati na ambayo hutambuliwa katika hatua za kati. Yote haya ni kuchukuliwa wakati wa kuchagua mbinu za tarakimu kwa ajili ya kutatua matatizo. Maendeleo ya algorithms computational ni hatua ya pili ya majaribio computational. Katika hatua zifuatazo, programu za kompyuta huandaliwa ambazo hutumia mbinu zilizochaguliwa. Mfumo wa ATOM hutumia mbinu za tarakimu kwa ajili ya utafiti wa nadharia ya muundo wa atomu tata na michakato inayotokea na ushiriki wao. Lugha ya ngazi ya juu Fortran, ambayo ni lugha kuu katika mahesabu mengi ya kimwili, hutumiwa kuandika algorithms. Ili kuwezesha utekelezaji wa mfumo wa ATOM kwenye kompyuta nyingine, Fortran haitumii vipengele na upanuzi wa lugha zilizotumiwa katika watafsiri wengine. Algorithms ni kumbukumbu kwa mujibu wa teknolojia husika. Algorithms ni iliyoundwa katika fomu ya modules, ambayo ni imegawanywa katika makundi matatu. Moduli ya aina ya kwanza ni taratibu bila vigezo rasmi na ni pamoja na maelezo ya vigezo, kuingiza na kuchapisha data ya awali, maelezo ya algorithm yenye kuchapisha ya maadili ya kati, na matokeo ya pato. Hizi ni programu za utendaji, kila moja ya ambayo hutatua tatizo la kimwili la kujitegemea. Modules ya aina ya pili (maalum) ni programu au utaratibu kazi na vigezo rasmi. Wao ni pamoja na maelezo ya vigezo na algorithm. Modules ya aina ya tatu (huduma) ni pamoja na maelezo ya vigezo, pembejeo na uchapishaji wa data ya awali, au uchapishaji wa matokeo. Moduli hizi hutumiwa katika maendeleo na mkusanyiko wa modules ya aina ya kwanza. Modules ya aina ya nne (generic) kutekeleza mbinu za kawaida za hisabati. Kwa uwazi na urahisi wa kupata makosa, vigezo katika modules ni makundi kulingana na kusudi lao; vigezo kawaida kwa modules wote ni kupewa vitambulisho kudumu, na majina ya vigezo ni kawaida majina mafupi ya michakato ya kimwili chini ya utafiti. Kuingia kwa data ya awali ni pamoja na uchapishaji wa kiasi wote wa kimwili. Vivyo hivyo ni kufanyika kwa ajili ya maadili ya kati na matokeo ya programu. Uchapishaji wa maelezo hubadilisha moduli ya programu kuwa chombo cha fizikia ya nadharia; ina jukumu sawa na utambuzi katika jaribio la asili kwa mtafiti. Mfumo wa ATOM ni pamoja na programu ya maombi (AP) na database (DB). AP ina zaidi ya 50 modules mtendaji (kulingana na idadi ya kazi ya kimwili ya kutatua), zaidi ya 10 modules huduma, zaidi ya 70 modules maalumu na zaidi ya 16 modules generic, na ina muundo hierarchical. Wakati wa maendeleo yake, mahitaji yafuatayo yalifikiriwa: kanuni ya modular ya shirika, upanuzi wa mara kwa mara wa uwezo wa mfumo, urahisi wa watumiaji, urahisi wa utekelezaji, na matumizi ya mfumo kama sehemu ya programu kwa mtandao wa kompyuta kwa matumizi ya pamoja. Mfumo wa ATOM umejengwa kwa zana za msingi, kwa hivyo ni rahisi kutekelezwa na kutumika sana katika maeneo mengi. Kwa kila atomu na kila mchakato wa kimwili chini ya utafiti, DB ina kazi za wimbi zinazohitajika, sifa za kimwili za kuingia na kutoka. Lugha ya kuingiza ya mfumo wa ATOM ni ya darasa la lugha za kazi ambazo huruhusu darasa pana la watumiaji ambao hawana mafunzo maalum katika programu kufanya kazi. Hatua muhimu ya majaribio ya hesabu ni utekelezaji wa hesabu za kompyuta, wakati ambao uwezo wa programu zilizoundwa zinaongezeka daima. Kwa sasa, mfumo wa ATOM inaruhusu kutatua matatizo yafuatayo. Katika mapendekezo ya Hartree na HF, mtu anaweza kupata kazi mbalimbali za wimbi, yaani kazi za wimbi za hali ya msingi ya atomu, kazi za wimbi za hali za msisimko zinazolingana na kazi za hali ya msingi, kazi za wimbi za hali za msisimko katika wigo wa mfululizo kwa nishati fulani katika uwanja wa msingi, na kazi za wimbi za mu-meson na positron. "Kwa sababu ina seti ya kazi za wimbi muhimu katika DB, mfumo wa ATOM inaruhusu mtu kuamua, katika HF na RPAE approximations, matrix elements ndani ya moja au mbili mpito, kila moja ambayo ni sifa na moja wimbi kazi ya ardhi (shimo) hali na seti ya kazi ya nishati ya excited (sehemu) hali discrete na kuendelea spectra kwa mfululizo wa mwisho wa nguvu, yaani dipole matrix ya urefu wa wimbi na kasi fomu, Coulomb matrix ya athari ya athari, matrix ya matrix ya suala la upanuzi wa wimbi katika mfululizo katika suala la Legendre polynomials, na Coulomb matrix ya mambo kama vile ""three particles"" moja shimo, ""two particles"" moja, na ""two holes.""" Vipengele vya matrix vinavyotokana ni msingi wa kusoma michakato kadhaa.