首次对大块金属进行多参考相关处理
First multi-reference correlation treatment of bulk metals
摘要：
面心立方结构Ca和Sr的价带态在费米能级附近存在sp-d杂化，表明它们的电子波函数具有多参考（MR）特性。我们用增量法对这些材料进行了基于波函数的相关处理。相对于单参考相关处理（这里：耦合簇），它不能描述在这两种情况下的内聚性质，采用MR平均耦合对泛函一个可以实现几乎100%的实验相关能量。
英文摘要：
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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