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

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.

13 pages, 11 figures

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• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• divERGe implements various Exact Renormalization Group examples
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices