Optimally tuned starting point for single-shot GW calculations of solids

Journal article

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 (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-consistent GW schemes and to experiment, shows that band gaps computed via G0W0@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 G0W0@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show that G0W0@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure.

Authors: Gant, SE; Haber, JB; Filip, MR; Sagredo, F; Wing, D

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review Materials
• Volume: 6
• Issue: 5
• Article number: 53802
• Publication date: 2022-05-16
• Acceptance date: 2022-04-06
• DOI: 10.1103/PhysRevMaterials.6.053802
• EISSN: 2475-9953
• Language: English
• Keywords: FFR