Approximate spectral decomposition of density-density response functions

ORAL

Abstract

Recently, an implementation of the G0W0 method that does not require any explicit summation over empty electronic states has been proposed. The implementation uses a spectral decomposition of density-density response functions [1]. To accelerate many body perturbation theory calculations, we propose a method to obtain approximate spectral decompositions of density-density response functions, which do not compromise the accuracy of quasi-particle energies obtained in G0W0 calculations. The performance of this approximation for molecules, solids and heterogeneous interfaces will be discussed.

[1] H. F. Wilson, et al. Phys. Rev. B 2008; H. F. Wilson, et al. Phys. Rev. B 2009; T. A. Pham, et al. Phys. Rev. B 2013

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

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago