Band gaps 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 is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of non-empirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of a generalization of the ionization potential theorem to the removal of an electron in an occupied state described by a localized Wannier function in a modestly sized supercell calculation. The method is benchmarked on a set of systems ranging from narrow band gap semiconductors to large band gap insulators, spanning a range of band gaps from 0.2 to 14.2 eV and is found to yield quantitative accuracy across the board, with a mean absolute error of ∼0.1 eV and a maximal error of ∼0.2 eV.

*This work was supported via a US-Israel National Science Foundation - Binational Science Foundation (NSF-BSF) grant, DMR-1708892, and by the Israel Ministry of Defense. Computational resources were provided by the Texas Advanced Computing Center (TACC) and the National Energy Research Scientific Computing Center, supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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Presenters

  • Dahvyd Wing

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

Authors

  • 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

  • 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

  • Marina Filip

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

  • Stephen E Gant

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

  • 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

  • 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