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arXiv · 2111.10289

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

Sophie Beck·Alexander Hampel·Olivier Parcollet·Claude Ederer·Antoine Georges
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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.

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Sophie Beck, Alexander Hampel, Olivier Parcollet, Claude Ederer, Antoine Georges. 2021-11-19. Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS. https://doi.org/10.1088/1361-648x%2Fac5d1c

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