ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems

ORAL

Abstract

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES

*This work was supported by the U.S Department of Energy, Office of Science, Basic Energy Sciences as a part of the Computational Materials Science Program

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Presenters

  • Sangkook Choi

    • Brookhaven National Laboratory

Authors

  • Sangkook Choi

    • Brookhaven National Laboratory

  • Patrick Semon

    • Brookhaven National Laboratory

  • Byungkyun Kang

    • Brookhaven National Laboratory

  • Andrey Kutepov

    • Brookhaven National Laboratory

  • Gabriel Kotliar

    • Rutgers University and Brookhaven National Laboratories
    • Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory
    • Rutgers University, New Brunswick
    • Brookhaven National Laboratory
    • Department of Physics, Rutgers University
    • Physics, Rutgers University
    • Rutgers University, New Jersey, USA
    • Physics and Astronomy Department, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, NJ