ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Choi, Sangkook, Semon, Patrick, Kang, Byungkyun, Kutepov, Andrey, Kotliar, Gabriel |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2019
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/h8vky97ncg |
Daftar Isi:
- ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES.