| Popis: |
The dependence ofab initiomany-body perturbation theory within theGWapproximation 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-shotGW(G0W0) 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-consistentGWschemes and to experiment, shows that band gaps computed viaG0W0@WOT-SRSH have a level of precision and accuracy that is comparable to that of more advanced methods such as quasiparticle self-consistentGWand eigenvalue self-consistentGW. We also find thatG0W0@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show thatG0W0@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure. |
