OPERATOR SPECTRUM TRANSFORMATION IN HARTREE–FOCK AND KOHN–SHAM EQUATIONS
- Autores: Danshin A.A.1, Kovalishin A.A.1
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Afiliações:
- National Research Center “Kurchatov Institute”
- Edição: Volume 509, Nº 1 (2023)
- Páginas: 23-27
- Seção: MATHEMATICS
- URL: https://rjeid.com/2686-9543/article/view/647853
- DOI: https://doi.org/10.31857/S2686954322600598
- EDN: https://elibrary.ru/CQRWAR
- ID: 647853
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Resumo
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.
Palavras-chave
Sobre autores
A. Danshin
National Research Center “Kurchatov Institute”
Autor responsável pela correspondência
Email: danshin_aa@nrcki.ru
Russian Federation, Moscow
A. Kovalishin
National Research Center “Kurchatov Institute”
Autor responsável pela correspondência
Email: kovalishin_aa@nrcki.ru
Russian Federation, Moscow
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