Dynamical Mean-Field Theory and Its Applications to Real Materials

TL;DR

This paper reviews dynamical mean-field theory (DMFT), a powerful non-perturbative method for studying correlated electron systems, and discusses its integration with local density approximation for material-specific investigations, including applications to various complex materials.

Contribution

It introduces a combined DMFT and LDA computational scheme for ab initio analysis of correlated materials and demonstrates its application to real compounds like (Sr,Ca)VO_3, V_2O_3, and Cerium.

Findings

Calculated spectra match experimental electronic excitation spectra.

Spectra of single-impurity Anderson model resemble those of correlated bulk materials.

The approach provides insights into the electronic structure of complex materials.

Abstract

Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme for the ab initio investigation of correlated electron materials. The set-up of this approach and its application to materials such as (Sr,Ca)VO_3, V_2O_3, and Cerium is discussed. The calculated spectra are compared with the spectroscopically measured electronic excitation spectra. The surprising similarity between the spectra of the single-impurity Anderson model and of correlated bulk materials is also addressed.