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

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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.