A correction method for the pair density to get close to the ground state one
Strongly Correlated Electrons
2011-05-04 v1
Abstract
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.
Keywords
Cite
@article{arxiv.1105.0461,
title = {A correction method for the pair density to get close to the ground state one},
author = {Masahiko Higuchi and Katsuhiko Higuchi},
journal= {arXiv preprint arXiv:1105.0461},
year = {2011}
}