Screened range-separated hybrid functional and GW + GW-Bethe-Salpeter equation calculations of prototypical semiconductors: A comparison

Dahvyd Wing ¹ Jonah B. Haber ² Roy Noff ¹ Bradford A. Barker ² David A. Egger ⁴ Ashwin Ramasubramaniam ³ Steven G. Louie ² Leeor Kronik ¹

¹Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot, Israel
²Department of Physics, University of California, Berkeley, CA, USA
³Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, MA, USA
⁴Institute of Theoretical Physics, Universität Regensburg, Regensburg, Germany

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 density functional theory with the SRSH functional agree well with those of GW-BSE, at a fraction of the computational cost.