Development of true-DMFT -first principles calculation of Mott transition-

为了从第一性原理出发讨论过渡金属化合物的电子结构，特别是金属性，我们发展了一个结合动力学平均场理论（DMFT）和KKR格林函数方法的方案。作为可能的第一步，我们已经实现了最低阶固有自能的库仑相互作用的方案，并开发了一个计算机程序。该方法是完全免费的可调参数，如Hubbard U，这是通常使用的所谓的第一性原理DMFT到目前为止。使用这个方案，我们已经检查了该方法的可行性，通过将其应用于磁性过渡金属，并给出了可能的进一步改进的前景。

For the purpose of discussing the electronic structure of transition metal compounds, in particular their metallicity, from the first-principles, we have developed a scheme that combines the dynamical mean-field theory (DMFT) with the KKR-Green's function method. As a possible first step, we have implemented the lowest order proper self-energy for the Coulombic interaction to the scheme and developed a computer code for it. The method is completely free from adjustable parameters, such as Hubbard U, which have been normally used in so-called first-principles DMFT so far. Using this scheme we have examined the feasibility of the method by applying it to magnetic transition metals and given an outlook for possible further improvements.