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