Stochastic resolution of identity to second order Green’s function: ground-state and quasi-particle properties.

ORAL

Abstract

We develop a stochastic resolution of identity approach to the real-time second-order Green’s function (real-time sRI-GF2) theory, extending our recent work for imaginary-time Matsubara Green’s function (J. Chem. Phys.151, 044114 (2019)). The approach provides a framework to obtain the quasi-particle spectra across a wide range of frequencies as well as predict ionization potentials and electron affinities. To assess the accuracy of the real-time sRI-GF2, we study a series of molecules and compare our results to experiments and to a many-body perturbation approach based on the GW approximation, where we find that the real-time sRI-GF2 is as accurate as self-consistent GW. The stochastic formulation reduces the formal scaling toO(N^3), where N is the number of electrons. This is illustrated for a chain of hydrogen dimers, where we observe as lightly lower than cubic scaling for systems containing up to N≈1000.

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Presenters

  • Wenjie Dou

    • University of California, Berkeley

Authors

  • Wenjie Dou

    • University of California, Berkeley

  • Tyler Takeshita

    • Daimler Research
    • Mercedes-Benz Research and Development North America

  • Ming Chen

    • University of California, Berkeley
    • Department of Chemistry, University of California, Berkeley

  • Roi Baer

    • The Hebrew University of Jerusalem
    • Fritz Haber Center of Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem
    • The HebrewUniversity of Jerusalem
    • Institute of Chemistry, The Hebrew University of Jerusalem

  • Daniel Neuhauser

    • University of California, Los Angeles
    • Chemistry and Biochemistry, University of California, Los Angeles
    • Department of Chemistry and Biochemistry, University of California, Los Angeles

  • Eran Rabani

    • University of California, Berkeley
    • Chemistry, University of California, Berkeley
    • Department of Chemistry, University of California, Berkeley