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Information entropy as a measure of the correlation energy associated with the cumulant

Wang, Yu, Knowles, P. J. and Wang, Jian 2021. Information entropy as a measure of the correlation energy associated with the cumulant. Physical Review A 103 (6) , 062808. 10.1103/PhysRevA.103.062808

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Abstract

A linear relation is found between Jaynes entropy and the correlation energy associated with the cumulant for a correlated molecular system, as demonstrated in H2 and a water molecule. The relation modifies the Collins conjecture, in which the correlation energy is defined as the total energy difference with reference to the Hartree-Fock counterpart. The linear behavior is system dependent and shifts slightly on a different basis set. This correlation energy is extensive. For a system whose wave function can be expressed as the antisymmetrized product of orthogonal groups, the correlation energy is just the sum of the individual groups. The finding offers a convenient way to construct an approximate correlation energy functional in reduced density-matrix-functional theory, which may be used in large-scale molecular dynamics simulations and potential energy surface calculations where the molecular geometry needs to be frequently updated.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Physical Society
ISSN: 2469-9926
Funders: National Natural Science Foundation of China
Date of First Compliant Deposit: 18 June 2021
Date of Acceptance: 3 June 2021
Last Modified: 21 Jun 2021 13:00
URI: http://orca.cardiff.ac.uk/id/eprint/141984

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