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Subsystems of many-electron system and reduced density matricess. / Abarenkov, I. V.

в: Computational and Theoretical Chemistry, Том 1186, 112875, 15.09.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Abarenkov, IV 2020, 'Subsystems of many-electron system and reduced density matricess', Computational and Theoretical Chemistry, Том. 1186, 112875. https://doi.org/10.1016/j.comptc.2020.112875

APA

Abarenkov, I. V. (2020). Subsystems of many-electron system and reduced density matricess. Computational and Theoretical Chemistry, 1186, [112875]. https://doi.org/10.1016/j.comptc.2020.112875

Vancouver

Abarenkov IV. Subsystems of many-electron system and reduced density matricess. Computational and Theoretical Chemistry. 2020 Сент. 15;1186. 112875. https://doi.org/10.1016/j.comptc.2020.112875

Author

Abarenkov, I. V. / Subsystems of many-electron system and reduced density matricess. в: Computational and Theoretical Chemistry. 2020 ; Том 1186.

BibTeX

@article{3a8d990232b34731b3ba3bfbb06c0ccb,
title = "Subsystems of many-electron system and reduced density matricess",
abstract = "Dividing a system into subsystems is a widely used approach that allows one to calculate the electronic structure of large and complex systems. Quite often, the first order reduced density matrix of the system is employed in this approach. Unfortunately, it turns out that the obtained values of the electronic populations of subsystems, which must correspond to the number of electrons in the subsystem, are fractional and they noticeably deviate from integers. In the present paper for a system in the state of a particular type it is shown that if the second order reduced density matrix is also taken into account in the subsystem generations, then the orthogonal one-electron basis can be found with which the calculated populations of subsystems will be practically equal to integer numbers. The said state of a particular type is the state whose wave function is a single determinant with doubly occupied orbitals. This is a reasonable approximation to the wave function for the singlet ground state of a standard atomic-molecular system.",
keywords = "Embedding, Many-electron systems, Reduced density matrices",
author = "Abarenkov, {I. V.}",
note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = sep,
day = "15",
doi = "10.1016/j.comptc.2020.112875",
language = "English",
volume = "1186",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Subsystems of many-electron system and reduced density matricess

AU - Abarenkov, I. V.

N1 - Publisher Copyright: © 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/9/15

Y1 - 2020/9/15

N2 - Dividing a system into subsystems is a widely used approach that allows one to calculate the electronic structure of large and complex systems. Quite often, the first order reduced density matrix of the system is employed in this approach. Unfortunately, it turns out that the obtained values of the electronic populations of subsystems, which must correspond to the number of electrons in the subsystem, are fractional and they noticeably deviate from integers. In the present paper for a system in the state of a particular type it is shown that if the second order reduced density matrix is also taken into account in the subsystem generations, then the orthogonal one-electron basis can be found with which the calculated populations of subsystems will be practically equal to integer numbers. The said state of a particular type is the state whose wave function is a single determinant with doubly occupied orbitals. This is a reasonable approximation to the wave function for the singlet ground state of a standard atomic-molecular system.

AB - Dividing a system into subsystems is a widely used approach that allows one to calculate the electronic structure of large and complex systems. Quite often, the first order reduced density matrix of the system is employed in this approach. Unfortunately, it turns out that the obtained values of the electronic populations of subsystems, which must correspond to the number of electrons in the subsystem, are fractional and they noticeably deviate from integers. In the present paper for a system in the state of a particular type it is shown that if the second order reduced density matrix is also taken into account in the subsystem generations, then the orthogonal one-electron basis can be found with which the calculated populations of subsystems will be practically equal to integer numbers. The said state of a particular type is the state whose wave function is a single determinant with doubly occupied orbitals. This is a reasonable approximation to the wave function for the singlet ground state of a standard atomic-molecular system.

KW - Embedding

KW - Many-electron systems

KW - Reduced density matrices

UR - http://www.scopus.com/inward/record.url?scp=85086839066&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2020.112875

DO - 10.1016/j.comptc.2020.112875

M3 - Article

AN - SCOPUS:85086839066

VL - 1186

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

M1 - 112875

ER -

ID: 77053546