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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)

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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