Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach

Wing, Dahvyd; Haber, Jonah B.; Noff, Roy; Barker, Bradford; Egger, David A.; Ramasubramaniam, Ashwin; Louie, Steven G.; Neaton, Jeffrey B.; Kronik, Leeor

doi:10.1103/physrevmaterials.3.064603

Title: Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach

Journal Article · Fri Jun 28 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.064603· OSTI ID:1577683

Wing, Dahvyd ^[1]; Haber, Jonah B. ^[2]; Noff, Roy ^[1]; Barker, Bradford ^[2]; Egger, David A. ^[3]; Ramasubramaniam, Ashwin ^[4]; Louie, Steven G. ^[2]; Neaton, Jeffrey B. ^[5]; Kronik, Leeor ^[1]

Weizmann Inst. of Science, Rehovot (Israel)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Regensburg (Germany)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States) ; Kavli Energy NanoScience Institute, Berkeley, CA (United States)

We present band structure and optical absorption spectra obtained from density functional theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using 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 for our SRSH calculations, 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, typically to within 0.1–0.2 eV, and optical absorption spectra obtained using TDDFT with the SRSH functional agree well with those of GW-BSE, with a mean deviation of 0.03 and 0.11 eV for the location of the first and second absorption peaks, respectively, at a fraction of the computational cost.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1577683

Alternate ID(s):: OSTI ID: 1546423

Journal Information:: Physical Review Materials, Vol. 3, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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