ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems

Published: 7 August 2019| Version 1 | DOI: 10.17632/h8vky97ncg.1
Sangkook Choi,
Patrick Semon,
Byungkyun Kang,
Andrey Kutepov,
Gabriel Kotliar


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.



Computational Physics