First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT

TL;DR

This paper introduces a first-principles dynamical mean field approach combining GW and DMFT to accurately model strongly correlated materials, overcoming limitations of traditional methods.

Contribution

It presents a novel scheme integrating GW and DMFT that avoids double counting and parameter issues, improving electronic structure calculations for correlated systems.

Findings

Successful application to nickel's electronic structure

Encouraging results demonstrating method's effectiveness

Addresses conceptual problems of conventional LDA+DMFT

Abstract

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong interaction effects. It avoids the conceptual problems inherent to conventional ``LDA+DMFT'', such as Hubbard interaction parameters and double counting terms. We apply a simplified version of the approach to the electronic structure of nickel and find encouraging results.