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