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arXiv · 1402.6514

First multi-reference correlation treatment of bulk metals

Elena Voloshina·Beate Paulus
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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.

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Elena Voloshina, Beate Paulus. 2014-02-26. First multi-reference correlation treatment of bulk metals. https://doi.org/10.1021/ct401040t

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