ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems

TL;DR

ComDMFT is an open-source, massively parallel computational package that combines ab initio LQSGW and DMFT methods to accurately study the electronic structure of correlated-electron systems, supporting multiple methodologies.

Contribution

It introduces a versatile, open-source platform integrating LQSGW and DMFT for correlated-electron systems, enabling flexible, high-performance electronic structure calculations.

Findings

Successfully implements LQSGW+DMFT and LDA+DMFT methods.

Supports massively parallel computations for large systems.

Provides a flexible platform for future methodological extensions.

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