First-principles approach to the electronic structure of strongly correlated systems: Combining the GW approximation and dynamical mean-field theory
First-principles approach to the electronic structure of strongly correlated systems: Combining the GW approximation and dynamical mean-field theory
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DOI：
10.1103/physrevlett.90.086402
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发表时间：
2003-02-28
影响因子：
8.6
通讯作者：
Georges, A
中科院分区：
文献类型：
--
作者：
Biermann, S;Aryasetiawan, F;Georges, A
提出了一种从第一性原理出发计算强关联材料电子结构的动力学平均场方法。该方案结合了GW方法和动力学平均场理论，使人们能够处理强相互作用效应。它避免了传统的“LDA+DMFT”固有的概念问题，如哈伯德相互作用参数和双重计数项。我们应用一个简化版本的方法的电子结构的镍，并发现令人鼓舞的结果。
We propose a dynamical mean-field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean-field theory, which enables one to treat strong interaction effects. It avoids the conceptual problems inherent to conventional "LDA+DMFT," such as Hubbard interaction parameters and double-counting terms. We apply a simplified version of the approach to the electronic structure of nickel and find encouraging results.