OPERATOR SPECTRUM TRANSFORMATION IN HARTREE–FOCK AND KOHN–SHAM EQUATIONS

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The paper proposes a method for preliminary transformation of the spectrum of the equation operator both in the Hartree–Fock method and in density functional theory. This method makes it possible to solve a partial eigenvalue problem instead of the complete one, and the eigenfunctions turn out to be ordered in a way convenient for calculation. The transformation makes an old idea of grid approximation of a solution competitive in terms of computational speed as compared to widely used approaches based on basis sets methods.

作者简介

A. Danshin

National Research Center “Kurchatov Institute”

编辑信件的主要联系方式.
Email: danshin_aa@nrcki.ru
Russian Federation, Moscow

A. Kovalishin

National Research Center “Kurchatov Institute”

编辑信件的主要联系方式.
Email: kovalishin_aa@nrcki.ru
Russian Federation, Moscow

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