Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals

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Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals. / Ovchinnikov, D. A.; Ruzankin, S. F.; Kovalskii, V. Yu et al.

In: Journal of Structural Chemistry, Vol. 62, No. 8, 08.2021, p. 1147-1166.

Research output: Contribution to journal › Article › peer-review

Author

Ovchinnikov, D. A. ; Ruzankin, S. F. ; Kovalskii, V. Yu et al. / Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals. In: Journal of Structural Chemistry. 2021 ; Vol. 62, No. 8. pp. 1147-1166.

BibTeX

@article{6223778d40184a72923b271d4e31332e,

title = "Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals",

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.",

keywords = "spin density, spin projection, spin-paired orbitals",

author = "Ovchinnikov, {D. A.} and Ruzankin, {S. F.} and Kovalskii, {V. Yu} and Zilberberg, {I. L.}",

note = "Publisher Copyright: {\textcopyright} 2021, Pleiades Publishing, Ltd.",

year = "2021",

month = aug,

doi = "10.1134/S0022476621080011",

language = "English",

volume = "62",

pages = "1147--1166",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",

number = "8",

}

RIS

TY - JOUR

T1 - Projection of single-determinant solutions of spin-polarized self-consistent field equations in the basis set of spin-paired orbitals

AU - Ovchinnikov, D. A.

AU - Ruzankin, S. F.

AU - Kovalskii, V. Yu

AU - Zilberberg, I. L.

PY - 2021/8

Y1 - 2021/8

N2 - 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.

AB - 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.

KW - spin density

KW - spin projection

KW - spin-paired orbitals

UR - http://www.scopus.com/inward/record.url?scp=85115131038&partnerID=8YFLogxK

U2 - 10.1134/S0022476621080011

DO - 10.1134/S0022476621080011

M3 - Article

AN - SCOPUS:85115131038

VL - 62

SP - 1147

EP - 1166

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 8

ER -

ID: 34256482