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Updated: Sep 30, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Charge self-consistent electronic structure calculations with dynamical mean-field theory usingQuantum ESPRESSO,
Sophie Beck1, Alexander Hampel1, Olivier Parcollet1,2
1Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, United States of America.
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 theQuantum ESPRESSOpackage for the DFT calculations, theWannier90code for the up-/down-folding and theTRIQSsoftware 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 otherab initioelectronic structure codes.
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