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

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).