First Multireference Correlation Treatment of Bulk Metals
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  • 作者:Elena Voloshina ; Beate Paulus
  • 刊名:Journal of Chemical Theory and Computation
  • 出版年:2014
  • 出版时间:April 8, 2014
  • 年:2014
  • 卷:10
  • 期:4
  • 页码:1698-1706
  • 全文大小:562K
  • 年卷期:v.10,no.4(April 8, 2014)
  • ISSN:1549-9626
文摘
Existence of the sp鈥揹 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 multireference (MR) character. We performed a wave-function-based correlation treatment for these materials by means of the method of increments. As opposed 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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