Electronic state calculation of transition-metal oxides by the density functional variational method

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Based on our newly developed density functional theory giving a representation of quantum correlated motion of the electron system, we performed electronic structure calculations of strongly-correlated electron systems including the transition-metal oxides.Evaluating electronic states of cuprate superconductors with high transition temperatures, we found several unknown material structures theoretically. They are designed as systems by substitution of elements in Hg- or Tl-compounds, where we have theoretical results showing evidences strongly suggesting similar superconducting behavior.We further performed electronic structure calculations of superconductors including MNX compounds in the alpha-phase and alkali-metal-doped picene, and magnetic materials including La2CuO4. We showed that the analysis collaborated with experimental groups allows us to find and to identify novel materials structures, e.g. correlated electron systems realized in hydrogenated atomic defects of graphene.