Ab initio calculations with the dynamical vertex approximation

TL;DR

This paper introduces a new ab initio computational method for strongly correlated materials that incorporates local vertex corrections, GW, DMFT, and non-local correlations with manageable computational effort.

Contribution

It combines GW, DMFT, and vertex corrections into a unified ab initio approach for strongly correlated materials.

Findings

Successfully includes local and non-local correlations

Estimates computational effort as manageable

Provides a comprehensive framework for correlated materials

Abstract

We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so-called GW and dynamical mean field theory and important non-local correlations beyond, with a computational effort estimated to be still manageable.