First multi-reference correlation treatment of bulk metals
Materials Science
2014-04-25 v1 Chemical Physics
Abstract
Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a multi-reference (MR) character. We performed a wave function-based correlation treatment for these materials by means of the method of increments. As oppose to the single-reference correlation treatment (here: coupled cluster), which fails to describe cohesive properties in both cases, employing the MR averaged coupled pair functional one can achieve almost 100 % of the experimental correlation energy.
Cite
@article{arxiv.1402.6514,
title = {First multi-reference correlation treatment of bulk metals},
author = {Elena Voloshina and Beate Paulus},
journal= {arXiv preprint arXiv:1402.6514},
year = {2014}
}
Comments
16 pages, 8 figures, 3 tables