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

*This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under contract number DE-AC02-06CH11357.

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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