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Implementation of dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials

Frank Lechermann, Antoine Georges, A. I. Poteryaev, Silke Biermann, M. Posternak, A. Yamasaki, O. K. Andersen

Published May 22, 2006• 1 citation
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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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Lectures on the physics of strongly correlated systems XIV : fourteenth training course in the physics of strongly correlated systems, Vietri sul Mare (Salerno), Italy, 5-16 October 2009

Adolfo Avella, Ferdinando Mancini

This volume contains the lectures delivered at the XIV Training Course in the Physics of Strongly Correlated Systems, held in Vietri sul Mare (Salerno) Italy, in October 2009. The project of the meeting was to promote the formation of young scientists by means of training through research. These features are reflected in the book: the lectures are up-to-date monographs of relevant subjects in the field of Condensed Matter Physics. Contributions include: Electronic Structure of Strongly Correlated Materials (Electronic structure calculations in one-electron approximation; Hubbard model in Dynamical Mean-Field Theory (DMFT); Electronic structure calculations for real materials by LDA+DMFT method); and, Computational Studies of Quantum Spin Systems (Quantum spin models, their ground states and quantum phase transitions; Classical phase transitions, Monte Carlo simulations, and finite-size scaling; Exact diagonalization methods; Quantum Monte Carlo simulations and the Stochastic Series Expansion method; and, Survey of related computational methods). Contributions also include: Dynamical Mean-Field Theory of Electronic Correlations in Models and Materials (Mean-field theories for many-body systems; Lattice fermions in the limit of high dimensions; Dynamical mean-field theory for correlated lattice fermions; The Mott-Hubbard Metal-Insulator Transition; Electronic correlations and disorder; Theory of electronic correlations in materials; and, Kinks in the dispersion of strongly correlated electron systems).

AIP eBooks•Jan 1, 2010•1 citation
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.
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.
This volume contains the lectures delivered at the XIV Training Course in the Physics of Strongly Correlated Systems, held in Vietri sul Mare (Salerno) Italy, in October 2009. The project of the meeting was to promote the formation of young scientists by means of training through research. These features are reflected in the book: the lectures are up-to-date monographs of relevant subjects in the field of Condensed Matter Physics. Contributions include: Electronic Structure of Strongly Correlated Materials (Electronic structure calculations in one-electron approximation; Hubbard model in Dynamical Mean-Field Theory (DMFT); Electronic structure calculations for real materials by LDA+DMFT method); and, Computational Studies of Quantum Spin Systems (Quantum spin models, their ground states and quantum phase transitions; Classical phase transitions, Monte Carlo simulations, and finite-size scaling; Exact diagonalization methods; Quantum Monte Carlo simulations and the Stochastic Series Expansion method; and, Survey of related computational methods). Contributions also include: Dynamical Mean-Field Theory of Electronic Correlations in Models and Materials (Mean-field theories for many-body systems; Lattice fermions in the limit of high dimensions; Dynamical mean-field theory for correlated lattice fermions; The Mott-Hubbard Metal-Insulator Transition; Electronic correlations and disorder; Theory of electronic correlations in materials; and, Kinks in the dispersion of strongly correlated electron systems).