中文

Optimized effective potential method with exact exchange and static RPA correlation

统计力学 2009-10-30 v1 强关联电子

摘要

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.

关键词

引用

@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}
}

备注

12pages. 4 figures