Projection of Single-Determinant Solutions of Spin-Polarized Self-Consistent Field Equations in the Basis Set of Spin-Paired Orbitals Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2021, Volume: 62, Number: 8, Pages: 1147-1166 Pages count : 20 DOI: 10.1134/S0022476621080011 | ||||||
Tags | spin density; spin projection; spin-paired orbitals | ||||||
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Abstract:
A new scheme is presented for obtaining a pure spin state for the one-determinant wave function built on Hartree–Fock or Kohn–Sham orbitals. In this scheme, the unrestricted determinant is expanded in restricted determinants constructed in the basis set of spin-paired orbitals. Using spin projection, one can determine spin density components corresponding to pure spin states and estimate the weight of spin contaminants in the spin density. The efficiency of this approach is demonstrated on the example of methane oxidation. It is shown that self-consistent solutions of Hartree–Fock or Kohn–Sham equations with broken spin symmetry are not an artifact of one-determinant approximation. The equations reflect real spin polarization that creates negative spin density in some parts of the molecular system. © 2021, Pleiades Publishing, Ltd.
Cite:
Ovchinnikov D.A.
, Ruzankin S.F.
, Kovalskii V.Y.
, Zilberberg I.L.
Projection of Single-Determinant Solutions of Spin-Polarized Self-Consistent Field Equations in the Basis Set of Spin-Paired Orbitals
Journal of Structural Chemistry. 2021. V.62. N8. P.1147-1166. DOI: 10.1134/S0022476621080011 WOS Scopus РИНЦ
Projection of Single-Determinant Solutions of Spin-Polarized Self-Consistent Field Equations in the Basis Set of Spin-Paired Orbitals
Journal of Structural Chemistry. 2021. V.62. N8. P.1147-1166. DOI: 10.1134/S0022476621080011 WOS Scopus РИНЦ
Original:
Овчинников Д.А.
, Рузанкин С.Ф.
, Ковальский В.Ю.
, Зильберберг И.Л.
Проектирование однодетерминантных решений спин-поляризованных уравнений самосогласованного поля в базисе парных орбиталей
Журнал структурной химии. 2021. Т.62. №8. С.1231-1250. DOI: 10.26902/JSC_id76103 РИНЦ
Проектирование однодетерминантных решений спин-поляризованных уравнений самосогласованного поля в базисе парных орбиталей
Журнал структурной химии. 2021. Т.62. №8. С.1231-1250. DOI: 10.26902/JSC_id76103 РИНЦ
Dates:
Submitted: | Feb 24, 2021 |
Accepted: | May 21, 2021 |
Published print: | Aug 1, 2021 |
Published online: | Sep 17, 2021 |
Identifiers:
Web of science | WOS:000696847500001 |
Scopus | 2-s2.0-85115131038 |
Elibrary | 47044569 |
Chemical Abstracts | 2021:2062164 |
OpenAlex | W3201439410 |