Yu. N. Shtanov, V. P. Koshcheev, “Computer simulation of the total energy of a diatomic silicon molecule using the first-order perturbation theory”, Russian Journal of Cybernetics, 2025, Volume 6, Issue 1,Pages <nobr>70

Computer simulation of the total energy of a diatomic silicon molecule using the first-order perturbation theory

Yu. N. Shtanov^a, V. P. Koshcheev^b

^a Industrial University of Tyumen, Surgut Branch, Surgut, Russian Federation
^b Moscow Aviation Institute (National Research University), Strela Branch, Zhukovsky, Moscow Region, Russian Federation

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.

Keywords: perturbation theory, atomic form factor, wave functions, Hartree–Fock equation, selfconsistent system of equations, silicon atom.