Electronic properties of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional

ORAL

Abstract

Accurate prediction of fundamental band gaps of crystalline solid-state systems, entirely within density functional theory, has been a long-standing challenge. Previously, we developed a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional [1]. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation. Here we present applications of the method to band gaps of more complex semiconductors and insulators, including halide perovskites and metal oxides, demonstrating quantitative accuracy.

[1] D. Wing et al., PNAS 118, e2104556118 (2021).

*This work was supported via US-Israel NSF-Binational Science Foundation (BSF) Grant DMR-1708892. Computational resources were provided by the Extreme Science and Engineering Discovery Environment (XSEDE) supercomputer Stampede2 at the Texas Advanced Computing Center (TACC) through the allocation TG-DMR190070.

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Presenters

  • 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

Authors

  • 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

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

  • Marina R Filip

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

  • Ayala V Cohen

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

  • 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.

  • 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.

  • 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.

  • 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

  • Leeor Kronik

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