Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS

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 calcul...

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Veröffentlicht in:	Journal of physics. Condensed matter 2022-06, Vol.34 (23), p.235601
Hauptverfasser:	Beck, Sophie, Hampel, Alexander, Parcollet, Olivier, Ederer, Claude, Georges, Antoine
Format:	Artikel
Sprache:	eng
Schlagworte:	density functional theory dynamical mean-field theory electronic structure Physics Quantum ESPRESSO strongly correlated electrons TRIQS Wannier90
Online-Zugang:	Volltext
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