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- Title
- ComDMFT v.2.0: Fully self-consistent ab initio GW plus EDMFT for the electronic structure of correlated quantum materials
- KIAS Author
- Mo, Seongjun,Han, Mancheon,Choi, Sangkook
- Journal
- COMPUTER PHYSICS COMMUNICATIONS, 2025
- Archive
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- 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 self- consistently. 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.