结合动力学平均场论和密度泛函理论的精确双重计数
Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
摘要：
我们提出了一个连续表示的动力学平均场论，在其中，我们能够得到一个确切的重叠之间的动力学平均场论和能带结构的方法，如密度泛函理论。这种精确的双重计数的实施表明，在几个相关的固体，如过渡金属氧化物和镧系元素的理论和实验之间的一致性有所改善。以前介绍的名义双重计算是在更好的协议，确切的双重计算比最广泛使用的完全本地化的限制公式。
英文摘要：
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. The implementation of this exact double-counting shows improved agreement between 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 most widely used fully localized limit formula.
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