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

2023/10/06 by Byungkyun Kang, Kang, Byungkyun, P. Sémon +8 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2310.04613

openalex publication_date 2023/10/06 · openalex created_date 2023/10/12 · openalex updated_date 2026/08/01

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.

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