Optimized effective potential method with exact exchange and static RPA correlation
Statistical Mechanics
2009-10-30 v1 Strongly Correlated Electrons
Abstract
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange and the correlation energies in the random-phase approximation. The functional derivative of the correlation energy with respect to the density is obtained within a static approximation. For transition metals, it is shown that the correlation potential gives rise to a large contribution which has the opposite sign to the exchange potential. Resulting eigenvalue dispersions and the magnetic moments are very close to those of LDA's and the experiments.
Cite
@article{arxiv.cond-mat/9711062,
title = {Optimized effective potential method with exact exchange and static RPA correlation},
author = {Takao Kotani},
journal= {arXiv preprint arXiv:cond-mat/9711062},
year = {2009}
}
Comments
12pages. 4 figures