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I present a critical overview of so-called “{\it ab initio}” DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3 oxides, in particular, crystal-field and charge transfer transitions as compared with an “old”, cluster model that does generalize crystal-field and ligand-field theory. As a most instructive illustration of validity of numerous calculation techniques I address the prototypical 3 insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory.

生成讲解博客的中文版本

生成AI智能校验的中文版本