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

Abstract

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameterfree 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 selfconsistent 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. PROGRAM SUMMARY/NEW VERSION PROGRAM SUMMARYProgram Title: ComDMFT Licensing provisions(please choose one): GPLv3 Programming language: fortran90, C++, and Python Nature of problem:There is no open-source code based on ab initio GW+EDMFT and related methodologies to support their theoretical advancement for the electronic structure of correlated electron systems. Solution method:We implemented ab initio LQSGW+DMFT methodology, as a simplification of ab initio GW+EDMFT, for the electronic structure of correlated electron systems. In addition, charge self-consistent LDA+DMFT methodology is also implemented, enabling the comparison of multiple methods for the electronic structure of correlated electron systems in one platform. Additional comments:ComDMFT is built on top of Wannier90 [1] and FlapwMBPT [2] codes.

Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS

“…In such calculations, usually called one-shot (OS) in the jargon of the field, DMFT is only used as a postprocessing tool to include many-body effects on top of a converged DFT calculation. Several codes however are available which combine DFT and DMFT in order to achieve charge self-consistency, such as implementations based on the Wien2k, VASP, Elk and other electronic structure codes [4][5][6][7][8][9]. All these implementations use projectors constructed internally, rather than Wannier orbitals constructed using W90.…”

Ab Initio Full Cell GW+DMFT for Correlated Materials

“…The combination with DMFT can then be formulated without double-counting by exactly subtracting the local GW contributions. The idea of self-consistently embedding the impurity self-energy and contributions to the polarization propagator arising from longrange interactions was proposed almost 17 years ago as the GW+(E)DMFT approximation [21,22], but only very recently have self-consistent implementations appeared [23,24]. However, while these developments are promising, applications have remained more limited than those with DFT+DMFT and have retained some problematic issues of that approach [25][26][27][28].…”

Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO

“…A combination of extended DMFT (EDMFT) [14][15][16] with a perturbative method such as GW lead to a formulation of the GW+EDMFT approach [17][18][19][20][21][22][23][24][25][26][27][28], where the weakly correlated electrons are treated at the GW level and the strongly correlated electrons are handled by an accurate non-perturbative approach.…”