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

摘要

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. (C) 2019 Elsevier B.V. All rights reserved.