Optimally-Tuned Range-Separated Hybrid Functional Starting Points for One-Shot GW Calculations

ORAL

Abstract

Accurate quasiparticle energies and subsequently fundamental band gaps can be obtained using ab initio many-body perturbation theory (MBPT) within the GW approximation. Frequently, so-called one-shot G0W0 calculations are carried out to reduce computational expense and complexity. However, one-shot G0W0 can be sensitive to the Kohn-Sham eigensystem that is used as a starting point for constructing the Green’s function and RPA screened Coulomb interaction, limiting the predictive power of this approach. Here, we present a one-shot G0W0 approach that uses a Wannier-localized, optimally-tuned screened range-separated hybrid (WOT-SRSH) functional as a starting point. The WOT-SRSH functional is tuned for each system to satisfy an approximate extension of the IP theorem, a procedure which has recently been shown to predict excellent band gaps. In this work, we perform G0W0@WOT-SRSH for several bulk semiconductors and insulators and find that it can significantly reduce starting point dependence. We compare our calculations with experiment and discuss the potential predictive power of this approach for one-shot G0W0.

*This work was supported by the NSF with computational resources provided by TACC through the XSEDE program.

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Presenters

  • Stephen E Gant

    • Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley

Authors

  • Stephen E Gant

    • Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley

  • Jonah Haber

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley
    • University of California Berkeley

  • Dahvyd Wing

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Guy Ohad

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Leeor Kronik

    • Materials and Interfaces, Weizmann Institute for Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science
    • Materials, Weizmann Institute of Science

  • Marina Filip

    • Physics, University of Oxford
    • Department of Physics, University of Oxford

  • Jeffrey Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California Berkeley
    • University of California, Berkeley
    • Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • University of California Berkeley