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

TL;DR

This paper introduces a fully charge self-consistent DFT+DMFT implementation using Quantum ESPRESSO, Wannier90, and TRIQS, enabling accurate electronic structure calculations for strongly correlated materials.

Contribution

It integrates Quantum ESPRESSO, Wannier90, and TRIQS into a unified, open-source, MPI-parallelized framework for charge self-consistent DFT+DMFT calculations.

Findings

Demonstrates excellent agreement with existing DFT+DMFT methods.

Provides benchmarks for three different strongly correlated systems.

All components are open source and MPI-parallelized.

Abstract

We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The implementation uses the Quantum ESPRESSO package for the density functional theory calculations, the Wannier90 code for the up-/downfolding and the TRIQS software package for setting up and solving the DMFT equations. All components are available under open source licenses, are MPI-parallelized, fully integrated in the respective packages, and use an hdf5 archive interface to eliminate file parsing. We show benchmarks for three different systems that demonstrate excellent agreement with existing DFT+DMFT implementations in other ab-initio electronic structure codes.