Screened Range-Separated Hybrid Functional and GW + GW-BSE Calculations of Prototypical Semiconductors: A Comparison

ORAL

Abstract

We present band structure and optical absorption spectra obtained from a screened range-separated hybrid (SRSH) functional, including spin-orbit coupling, for seven prototypical semiconductors. The results are compared to those obtained from highly converged many body perturbation theory calculations using the GW approximation and the GW plus Bethe-Salpeter equation (GW-BSE) approaches. We use a single empirical parameter, fit such that the SRSH band gap reproduces the GW band gap at the Γ point. We then find that ground-state generalized Kohn-Sham SRSH eigenvalues accurately reproduce the band structure obtained from GW calculations, and optical absorption spectra obtained using linear-response time-dependent DFT with the SRSH functional agree well with those of GW-BSE, at a fraction of the computational cost.

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Presenters

  • Dahvyd Wing

    • Department of Materials and Interfaces, Weizmann Institute of Science

Authors

  • Dahvyd Wing

    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Jonah Haber

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

  • Roy Noff

    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Bradford Barker

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

  • David Egger

    • Institute of Theoretical Physics, University of Regensburg
    • University of Regensburg

  • Ashwin Ramasubramaniam

    • Mechanical & Industrial Engineering, University of Massachusetts Amherst

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Molecular Foundry, Lawrence Berkeley National Lab
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • UC Berkeley/Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Lab, Berkeley, CA
    • Physics, University of California, Berkeley
    • Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI
    • Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley

  • Leeor Kronik

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