Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
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DOI：
10.1103/physrevlett.115.196403
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发表时间：
2015-11-05
影响因子：
8.6
通讯作者：
Haule, Kristjan
中科院分区：
文献类型：
--
作者：
Haule, Kristjan
我们提出了动态平均场理论的连续统表示，其中我们能够推导出动态平均场理论和能带结构方法（例如密度泛函理论）之间的精确重叠；重复计算。这种精确双重计数的实施表明，在几种相关固体（例如过渡金属氧化物和镧系元素）中，理论与实验之间的一致性得到了改善。与最广泛使用的完全本地化限制公式相比，先前引入的名义重复计算与精确重复计算的一致性要好得多。
We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods, such as the density functional theory; double counting. The implementation of this exact double counting shows improved agreement between the theory and experiment in several correlated solids, such as the transition metal oxides and lanthanides. Previously introduced nominal double counting is in much better agreement with the exact double counting than the most widely used fully localized limit formula.