Towards realistic electronic structure calculations of strongly correlated electron systems

TL;DR

This paper reviews the implementation of the dynamical mean-field method for realistic electronic structure calculations, extending it to compute transport properties, and demonstrates its application to a Mott transition in a specific material.

Contribution

It introduces an extension of the dynamical mean-field approach to include transport coefficient calculations for strongly correlated systems.

Findings

Successful calculation of transport properties in La_{1-x}Sr_xTiO_3

Extension of DMFT techniques to density-driven Mott transitions

Validation of the method on a complex correlated material

Abstract

We review some aspects of the realistic implementation of the dynamical mean-field method. We extend the techniques introduced in Ref.[A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996)] to include the calculations of transport coefficients. The approach is illustrated on La_{1-x}Sr_xTiO_3 material undergoing a density driven Mott transition.