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

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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