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We present a fully charge self-consistent implementation of dynamical meanfield theory (DMFT) combined with density functional theory (DFT) forelectronic structure calculations of materials with strong electroniccorrelations. The implementation uses the Quantum ESPRESSO package for thedensity functional theory calculations, the Wannier90 code for theup-/downfolding and the TRIQS software package for setting up and solving theDMFT equations. All components are available under open source licenses, areMPI-parallelized, fully integrated in the respective packages, and use an hdf5archive interface to eliminate file parsing. We show benchmarks for threedifferent systems that demonstrate excellent agreement with existing DFT+DMFTimplementations in other ab-initio electronic structure codes.

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