Coupling many-body-perturbation-theory calculations of electron-electron and electron-phonon coupling

ORAL

Abstract

Recently a method [1] was proposed to couple the calculations of G0W0 quasiparticle energies and electron-phonon scattering in molecules and nanostructures by using the spectral decomposition of dielectric matrices [2]. Here we generalize this approach to solids. Our implementation in the WEST [3] code (www.west-code.org) does not require summation over conduction bands or any self-consistent density-functional-perturbation-theory calculations. We validate our framework by computing phonon frequencies and electron-phonon lifetimes of several semiconductors and insulators, and we discuss the accuracy and efficiency of the method relative to existing techniques.

[1] R. L. McAvoy, M. Govoni, and G. Galli. J. Chem. Theory. Comp. 14, 2018.
[2] H. F. Wilson, F. Gygi and G. Galli. Phys. Rev. B. 78, 2008; H. F. Wilson, D. Lu, F. Gygi, and G. Galli. Phys. Rev. B. 79, 2009.
[3] M. Govoni and G. Galli. J. Chem. Theory. Comput. 11, 2015

*This work was supported by the Midwest Integrated Center for Computational Materials (MICCoM), as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through Argonne National Laboratory, under contract number DE-AC02-06CH11357.

Presenters

  • Han Yang

    • Department of Chemistry, University of Chicago

Authors

  • Han Yang

    • Department of Chemistry, University of Chicago

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory
    • Argonne National Laboratory
    • Argonne National Lab
    • Argonne Natl Lab

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago