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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