Faster and more accurate stochastic GW

ORAL

Abstract

I will present recent developments in stochastic approach to the GW approximation, which further accelerate the calculation of quasiparticle energies and increase their accuracy. A new concept of sparse stochastic compression is used to speed up stochastic approaches and leads to an overall decrease of statistical errors in large finite and periodic systems. Computation of quasiparticle energies and gaps for systems with up to Ne >10,000 electrons is thus feasible with only small statistical fluctuation (± 0.05 eV) and consuming < 2000 core CPU hours. Further, I will present an efficient scissors-like GW self-consistency approach that can be implemented at zero additional cost. This result is a simple modification of the time-dependent G0W0 and enables an a posteriori self-consistency cycle applicable to large systems.

*This work was supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials at the Lawrence Berkeley National Laboratory, which is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DEAC02-05CH11231 as part of the Computational materials Sciences Program.

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Presenters

  • Vojtech Vlcek

    • Chemistry and Biochemistry, UC Santa Barbara

Authors

  • Vojtech Vlcek

    • Chemistry and Biochemistry, UC Santa Barbara

  • Eran Rabani

    • Department of Chemistry, University of California Berkeley and Lawrence Berkeley National Laboratory, USA
    • Chemistry, University of California and Lawrence Berkeley National Laboratory, USA
    • College of Chemistry, UC Berkeley

  • Roi Baer

    • Department of Chemistry, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel
    • Chemistry, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel
    • Chemistry, Hebrew University (Israel)

  • Daniel Neuhauser

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