Keywords
atomic form factor
wave functions
Hartree–Fock equation
selfconsistent system of equations
silicon atom
How to Cite
Abstract
we developed an application to simulate the total energy of a diatomic molecule using wave functions that approximate the solutions of the Hartree-Fock equation for isolated atoms. The paper presents a simulation of the total energy of a diatomic silicon molecule using computer simulation based on the first-order perturbation theory. We found the parameters through a numerical solution of a self-consistent system of equations.
References
Lima K. A. L. et al. Computational Insights into Popsilicene as a New Planar Silicon Allotrope Composed of 5–8–5 Rings. Scientific Reports. 2024;14(1):18884. DOI: 10.1038/s41598-024-69788-4.
Wang J. et al. Computational Prediction of a New Metallic Silicon Allotrope. Computational Materials Science. 2025;246:113380. DOI: 10.1016/j.commatsci.2024.113380.
Сарры А. М., Сарры М. Ф. К теории функционала плотности. Физика твердого тела. 2012;54(6):1237–1243. Режим доступа: https://journals.ioffe.ru/articles/642.
Teale A. M. et al. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Physical Chemistry Chemical Physics. 2022;24(47):28700–28781. DOI: 10.1039/d2cp02827a.
Koshcheev V. P., Shtanov Y. N. Computer Simulation of the Total Energy and Shielding Function of a Carbon Molecule Using the First-Order Perturbation Theory. Bulletin of the Russian Academy of Sciences: Physics. 2024;88(4):441–446. DOI: 10.1134/S1062873823706049.
Дирак П. А. М. Принципы квантовой механики. М.: Наука; 1979. 479 с.
Бете Г. Квантовая механика. М.: Мир; 1965. 333 с.
Koshcheev V. P., Shtanov Y. N. Modeling of the Potential Energy of Interaction of Two Atoms by Solving a System of Nonlinear Equations. Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2023;17(1):265–269. DOI: 10.1134/S1027451023010317.
Clementi E., Roetti C. Roothaan-Hartree-Fock Atomic Wavefunctions: Basis Functions and Their Coefficients for Ground and Certain Excited States of Neutral and Ionized Atoms, Z≤54. Atomic Data and Nuclear Data Tables. 1974;14(3):177–478. DOI: 10.1016/S0092-640X(74)80016-1.
Ландау Л. Д., Лифшиц Е. М. Курс теоретической физики. Том III. Квантовая механика (нерелятивистская теория). М.: Физматлит; 2004. 800 с.
Штанов Ю. Н., Кощеев В. П. Свидетельство о государственной регистрации программы для ЭВМ №2024660504. М.: Роспатент; 2024.
Штанов Ю. Н., Кощеев В. П., Моргун Д. А. Библиотека программ «JINRLIB». Режим доступа: http://wwwinfo.jinr.ru/programs/jinrlib/tropics/index.html.
Алексеев Е. Р., Злобин Г. Г., Костюк Д. А. и др. Программирование на языке С++ в среде Qt Creator. М.: ALT Linux; 2015. 448 с. Режим доступа: https://www.altlinux.org/Books:Qt-C++.
Прохоренок Н. А. Qt 6. Разработка оконных приложений на С++. СПб.: БХВ-Петебург; 2022. 512 с.
GNU Project. GNU Scientific Library. Режим доступа: https://www.gnu.org/software/gsl/.
Brent R. P. Algorithms for Minimization without Derivatives. Prentice-Hall. Englewood Cliffs, New Jersey; 1973. 195 p. ISBN 0-13-022335-2