Electron-phonon Renormalization of the Band Gaps of Solids from Wannier-localized Optimally Tuned Screened Range-Separated Hybrid Functionals

ORAL

Abstract

Density functional theory (DFT) calculations of thermal and zero-point properties of solids due to electron-phonon interactions are known to be sensitive to the choice of exchange-correlation functional. Furthermore, the use of the GW approximation can improve results but at a significant increase in computational cost. Recently, we have demonstrated the Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional [1] can be used to compute the band gaps of a variety of solids to a high degree of accuracy. Here, we present the use of the WOT-SRSH functional to calculate the phonon spectrum and band-gap renormalization of representative semiconductors and insulators and find it can reproduce the accuracy of higher order methods like GW at a reduced computational cost.

[1] D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, and L. Kronik, PNAS 118, (2021).

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

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Presenters

  • Stephen E Gant

    • University of California, Berkeley

Authors

  • Stephen E Gant

    • University of California, Berkeley

  • Guy Ohad

    • Weizmann Institute of Science

  • Francesco Ricci

    • Lawrence Berkeley National Laboratory

  • Maria Camarasa Gomez

    • Weizmann Institute of Science

  • Jonah B Haber

    • University of California, Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Leeor Kronik

    • Weizmann Institute of Science

  • Bartomeu Monserrat

    • University of Cambridge
    • Univ of Cambridge

  • Jeffrey B Neaton

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