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

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.

21 pages, 1 figure

References in corpus (5)

• Double Counting in LDA+DMFT - The Example of NiO
• LDA+DMFT computation of the electronic spectrum of NiO
• Microscopic mechanisms of spin-dependent electric polarization in 3d oxides
• Consistent LDA'+DMFT -- an unambiguous way to avoid double counting problem: NiO test
• Nonrelativistic Multiferroicity in the Nonstoichiometric Spin s=1/2 Spiral Chain Cuprate LiCu2O2

Cited by in corpus (2)

• Charge transfer transitions and circular magnetooptics in ferrites
• Insulator-bad metal transition in RNiO${}_3$ nickelates beyond Hubbard model and density functional theory