2024-03-29T08:57:51Z
https://soar-ir.repo.nii.ac.jp/oai
oai:soar-ir.repo.nii.ac.jp:00011795
2022-12-14T04:12:36Z
1169:1170
Correction method for obtaining the variationally best ground-state pair density
Higuchi, Masahiko
Higuchi, Katsuhiko
We present a correction method for the pair density (PD) to get close to the ground-state one. The PD is corrected to be a variationally best PD within the search region that is extended by adding the uniformly scaled PDs to its elements. The corrected PD is kept N-representable and satisfies the virial relation rigorously. The validity of the present method is confirmed by numerical calculations of neon atom. It is shown that the root-mean-square error of the electron-electron interaction and external potential energies, which is a good benchmark for the error of the PD, is reduced by 69.7% without additional heavy calculations.
Article
PHYSICAL REVIEW A. 84(4):044502 (2011)
journal article
AMER PHYSICAL SOC
2011-10-10
application/pdf
PHYSICAL REVIEW A
4
84
44502
1050-2947
AA10764867
https://soar-ir.repo.nii.ac.jp/record/11795/files/PhysRevA.84.044502.pdf
eng
10.1103/PhysRevA.84.044502
https://doi.org/10.1103/PhysRevA.84.044502
Copyright© 2011 The American Physical Society