2024-03-29T14:15:42Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00007069
2023-01-16T03:52:33Z
312:313:314
Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory
Yasuda, Koji
19058
A local approximation formula of the correlation energy functional Ec in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of Ec on the natural occupation numbers ni is identified. Using the effective mass theory, Ec is expressed as a functional of the local density and the local variable, J = Σi√ni(1-ni)|Φi|2 , where Φi are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.
journal article
American Physical Society
2002-02-04
application/pdf
PHYSICAL REVIEW LETTERS
5
88
053001
053001
http://hdl.handle.net/2237/8743
https://nagoya.repo.nii.ac.jp/record/7069/files/PhysRevLett_88-53001.pdf
eng
https://doi.org/10.1103/PhysRevLett.88.053001
Copyright: American Physical Society, All rights reserved.