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OPERATOR SPECTRUM TRANSFORMATION IN HARTREE–FOCK AND KOHN–SHAM EQUATIONS
- Authors: Danshin A.A.1, Kovalishin A.A.1
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Affiliations:
- National Research Center “Kurchatov Institute”
- Issue: Vol 509, No 1 (2023)
- Pages: 23-27
- Section: MATHEMATICS
- URL: https://journals.rcsi.science/2686-9543/article/view/142165
- DOI: https://doi.org/10.31857/S2686954322600598
- EDN: https://elibrary.ru/CQRWAR
- ID: 142165
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Abstract
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.
About the authors
A. A. Danshin
National Research Center “Kurchatov Institute”
Author for correspondence.
Email: danshin_aa@nrcki.ru
Russian Federation, Moscow
A. A. Kovalishin
National Research Center “Kurchatov Institute”
Author for correspondence.
Email: kovalishin_aa@nrcki.ru
Russian Federation, Moscow
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