ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
Strongly Correlated Electrons
2019-07-22 v3
Abstract
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
Keywords
Cite
@article{arxiv.1810.01679,
title = {ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems},
author = {Sangkook Choi and Patrick Semon and Byungkyun Kang and Andrey Kutepov and Gabriel Kotliar},
journal= {arXiv preprint arXiv:1810.01679},
year = {2019}
}