Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 34, Issue 23, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac5d1c
Keywords
dynamical mean-field theory; density functional theory; electronic structure; strongly correlated electrons; Wannier90; TRIQS; Quantum ESPRESSO
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Funding
- ETH Zurich
- Swiss National Science Foundation through NCCR-MARVEL
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We present a fully self-consistent implementation of dynamical mean field theory combined with density functional theory for electronic structure calculations of materials with strong electronic correlations. The implementation is integrated into open source software packages, uses hdf5 archive interface to eliminate file parsing, and shows good consistency in benchmark tests.
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 DFT calculations, the Wannier90 code for the up-/down-folding 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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