First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:math>Approximation and Dynamical Mean-Field Theory

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.