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

Stephen E. Gant, Jonah B. Haber, Marina R. Filip, Francisca Sagredo, Dahvyd Wing, Leeor Kronik, Jeffrey B. Neaton

Research output: Contribution to journalArticlepeer-review


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 (WOTSRSH) 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.
Original languageEnglish
Article number053802
Number of pages11
JournalPhysical Review Materials
Issue number5
StatePublished - May 2022

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physics and Astronomy (miscellaneous)


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