Optimally-Tuned Starting Points for One-Shot GW Calculations of Solids

ORAL

Abstract

Accurate quasiparticle (QP) band gaps can be obtained via ab initio many-body perturbation theory within the GW approximation, where G is the one-electron Green's function and W is the screened Coulomb interaction. In practice, one-shot G0W0 calculations which do not self-consistently update G or W are often carried out to reduce computational expense and complexity. However, G0W0 calculations exhibit a strong starting-point dependence on the eigensystem used to construct G and W, limiting the predictive power of this approach. Here, we present G0W0 calculations performed using a Wannier-localized, optimally tuned screened range-separated hybrid (WOT-SRSH) starting point. This functional is optimally tuned per system to obey the ionization potential theorem and has been shown to produce band gaps for semiconductors and insulators in excellent agreement with experiment [1]. We show that G0W0@WOT-SRSH leads to QP band gaps and band structures comparable in accuracy to those produced by self-consistent GW schemes for a range of insulators and semiconductors at a reduced cost. We also discuss the sensitivity of G0W0@WOT-SRSH to perturbations in the underlying parameters in the SRSH functional about their optimal values, as well as the implications for optical gaps and spectra.

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

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Publication: S. E. Gant, J. B. Haber, M. Filip, F. Sagredo, D. Wing, G. Ohad, L. Kronik, J B. Neaton. An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids. (In preparation)

Presenters

  • Stephen E Gant

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

Authors

  • Stephen E Gant

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Jonah B Haber

    • University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Francisca Sagredo

    • Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Guy Ohad

    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Weizmann Institute for Science

  • Dahvyd Wing

    • Weizmann Institute of Science

  • Marina R Filip

    • University of Oxford
    • Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.

  • Leeor Kronik

    • Weizmann Institute of Science
    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano