ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials

TL;DR

ComDMFT v.2.0 introduces a fully self-consistent GW+EDMFT method that seamlessly combines first-principles calculations with dynamical mean field theories to accurately model correlated quantum materials across different correlation regimes.

Contribution

This work implements the first fully-diagrammatic GW+EDMFT approach from first principles, enabling comprehensive electronic structure calculations without prior correlation knowledge.

Findings

Enables electronic structure calculations for materials with varying electron correlation strengths.

Seamlessly integrates GW and EDMFT methods for improved accuracy.

Facilitates studies of complex quantum materials with minimal prior assumptions.

Abstract

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.