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arXiv · 2301.11979

DFT, L(S)DA, LDA+U, LDA+DMFT..., whether we do approach to a proper description of optical response for strongly correlated systems?

A. S. Moskvin
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Abstract

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$d$ 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$d$ insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory.

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A. S. Moskvin. 2023-01-27. DFT, L(S)DA, LDA+U, LDA+DMFT..., whether we do approach to a proper description of optical response for strongly correlated systems?. https://doi.org/10.1134/s0030400x16100167

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