Optimally tuned starting point for single-shot <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> calculations of solids
Stephen E. Gant, Jonah B. Haber, Marina R. Filip, Francisca Sagredo, Dahvyd Wing, Guy Ohad, Leeor Kronik, Jeffrey B. Neaton
Abstract
The dependence of ab initio many-body perturbation theory within the $GW$ approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate the accuracy of the recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot $GW$ (${G}_{0}{W}_{0}$) calculations for a range of semiconductors and insulators. Comparison to calculations based on well-established functionals, namely, PBE, PBE0, and HSE, as well as to self-consistent $GW$ schemes and to experiment, shows that band gaps computed via ${G}_{0}{W}_{0}$@WOT-SRSH have a level of precision and accuracy that is comparable to that of more advanced methods such as quasiparticle self-consistent $GW$ and eigenvalue self-consistent $GW$. We also find that ${G}_{0}{W}_{0}$@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show that ${G}_{0}{W}_{0}$@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure.