Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier 90 and TRIQS. (8th June 2022)

• Record Type: Journal Article
• Authors: Beck, Sophie; Hampel, Alexander; Parcollet, Olivier; Ederer, Claude; Georges, Antoine
• Is Part Of: Journal of physics. Volume 34:Number 23(2022)
• Publication Date: 2022-06-08
• Subjects: dynamical mean-field theory -- density functional theory -- electronic structure -- strongly correlated electrons -- Wannier90 -- TRIQS -- Quantum ESPRESSO; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac5d1c
• Languages: English
• ISSNs: 0953-8984

Abstract

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 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.