ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866910698341138432 |
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| author | Kang, Byungkyun Semon, Patrick Melnick, Corey Han, Mancheon Mo, Seongjun Lee, Hoonkyung Kotliar, Gabriel Choi, Sangkook |
| author_facet | Kang, Byungkyun Semon, Patrick Melnick, Corey Han, Mancheon Mo, Seongjun Lee, Hoonkyung Kotliar, Gabriel Choi, Sangkook |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_04613 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials Kang, Byungkyun Semon, Patrick Melnick, Corey Han, Mancheon Mo, Seongjun Lee, Hoonkyung Kotliar, Gabriel Choi, Sangkook Strongly Correlated Electrons Materials Science 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. |
| title | ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2310.04613 |