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- W2955646099 abstract "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 $mathrm{ensuremath{Gamma}}$ 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." @default.
- W2955646099 created "2019-07-12" @default.
- W2955646099 creator A5000868233 @default.
- W2955646099 creator A5006497293 @default.
- W2955646099 creator A5010891804 @default.
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- W2955646099 creator A5045377460 @default.
- W2955646099 creator A5054788297 @default.
- W2955646099 creator A5090213669 @default.
- W2955646099 date "2019-06-28" @default.
- W2955646099 modified "2023-10-10" @default.
- W2955646099 title "Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> plus Bethe-Salpeter approach" @default.
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