Biermann S, Aryasetiawan F, Georges A
Laboratoire de Physique des Solides, CNRS-UMR 8502, UPS Bâtiment 510, 91405 Orsay, France.
Phys Rev Lett. 2003 Feb 28;90(8):086402. doi: 10.1103/PhysRevLett.90.086402. Epub 2003 Feb 27.
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.
我们提出了一种从第一性原理计算强关联材料电子结构的动态平均场方法。该方案将GW方法与动态平均场理论相结合，从而能够处理强相互作用效应。它避免了传统的“LDA+DMFT”所固有的概念问题，例如哈伯德相互作用参数和双重计数项。我们将该方法的简化版本应用于镍的电子结构，得到了令人鼓舞的结果。
