Implementation, validation and applications of electron-phonon calculations to large systems

ORAL

Abstract

We generalize to extended systems a method recently developed [1] to carry out electron-phonon calculations, in which the dielectric matrix is represented in terms of dielectric eigenpotentials [2]. The latter are utilized for the evaluation of G0W0 quasi-particle energies, as well as dynamical and electron-phonon coupling matrices. The implementation is part of the WEST code [3] (www.west-code.org) and does not require summation over virtual electronic states or self-consistent density-functional-perturbation-theory calculations, thus making it scalable to large systems. Validation of the approach and applications to point defects in semiconductors are presented.

[1] Ryan L. McAvoy, Marco Govoni, and Giulia Galli. J. Chem. Theory. Comp. 14(12), 6269-6275, 2018.
[2] Hugh F. Wilson, François Gygi and Giulia Galli. Phys. Rev. B. 78, 113303 (2008); Hugh F. Wilson, Deyu Lu, François Gygi, and Giulia Galli. Phys. Rev. B. 79, 245106 (2009).
[3] Marco Govoni and Giulia Galli. J. Chem. Theory. Comput. 11, 2680 (2015)

*This work was supported by the Midwest Integrated Center for Computational
Materials (MICCoM), as part of the Computational Materials Sciences Program funded by DOE-BES.

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Presenters

  • Han Yang

    • Department of Chemistry, University of Chicago

Authors

  • Han Yang

    • Department of Chemistry, University of Chicago

  • Marco Govoni

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

  • Giulia Galli

    • The University of Chicago
    • Pritzker School of Molecular Engineering, The University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago
    • Department of Chemistry, University of Chicago
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory