HARTREE-FOCK METHOD FOR CRYSTALS WITHIN THE BASIS OF PSEUDO-ATOMIC ORBITALS

10.25712/ASTU.1811-1416.2026.01.003

Abstract

The implementation is being considered for electronic structure calculations of crystals
by the Hartree-Fock method in the pseudo-potential approximation using the basis of localized, pseudo-atomic
orbitals (PAO), including the features of calculating the matrix of the exchange operator, within a mixed basis
as well that takes into account the plane waves (PAO+PW), the arrangement of calculations to obtain
a self-consistent solution of the Hartree-Fock equations and the subsequent calculation of the band
structure, as well as a discussion of the results of calculations performed for the group of compounds
AIV (C, Si, Ge, alpha-Sn), which demonstrated good qualitative and quantitative
agreement with the results obtained by other methods, including all-electron as well.