Verification and Validation of GW calculations for solids

ORAL

Abstract

Many body perturbation theory based on the GW approximation is a well established approach to compute quasiparticle energies of solids. Yet, systematic convergence tests as a function of basis sets, k-points and other numerical parameters entering the calculation are still lacking. We present a systematic convergence study of quasiparticle energies using a new release of the large-scale GW code WEST[1,2] including accurate k-point sampling of the Brillouin zone[3]. We also discuss comparisons with experiments.\\[4pt][1] M. Govoni and G. Galli, J. Chem. Theory Comput. 11, 2680 (2015); www.west-code.org\\[0pt][2] P. Scherpelz, M. Govoni, I. Hamada and G. Galli J. Chem. Theory Comput. 12, 3523 (2016).\\[0pt][3] I. Hamada, M. Govoni and G. Galli (to be published).

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Authors

  • Ikutaro Hamada

    • National Institute for Materials Science

  • Marco Govoni

    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering, University of Chicago and
    • University of Chicago and Argonne National Laboratory

  • Giulia Galli

    • Univ of Chicago and Argonne National Laboratory
    • Univ of Chicago
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab
    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL
    • Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab
    • University of Chicago, Chicago, IL 60637, USA
    • The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • The University of Chicago
    • University of Chicago and Argonne National Laboratory