The dependence of ab initio many-body perturbation theory within the $$\textit{GW}$$ 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 $$\textit{GW}$$ ($$G_0W_0$$) 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 $$G_0W_0$$@WOT-SRSH have a level of precision and accuracy that is comparable to that of more advanced methods such as quasiparticle self-consistent $$\textit{GW}$$ and eigenvalue self-consistent $$\textit{GW}$$. In this work, we also find that $$G_0W_0$$@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show that $$G_0W_0$$@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure.
Gant, Stephen E., et al. "Optimally tuned starting point for single-shot <em>GW</em> calculations of solids." Physical Review Materials, vol. 6, no. 5, May. 2022. https://doi.org/10.1103/physrevmaterials.6.053802
Gant, Stephen E., Haber, Jonah B., Filip, Marina R., et al., "Optimally tuned starting point for single-shot <em>GW</em> calculations of solids," Physical Review Materials 6, no. 5 (2022), https://doi.org/10.1103/physrevmaterials.6.053802
@article{osti_1878321,
author = {Gant, Stephen E. and Haber, Jonah B. and Filip, Marina R. and Sagredo, Francisca and Wing, Dahvyd and Ohad, Guy and Kronik, Leeor and Neaton, Jeffrey B.},
title = {Optimally tuned starting point for single-shot <em>GW</em> calculations of solids},
annote = {The dependence of ab initio many-body perturbation theory within the $\textit{GW}$ 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 $\textit{GW}$ ($G_0W_0$) 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 $G_0W_0$@WOT-SRSH have a level of precision and accuracy that is comparable to that of more advanced methods such as quasiparticle self-consistent $\textit{GW}$ and eigenvalue self-consistent $\textit{GW}$. In this work, we also find that $G_0W_0$@WOT-SRSH improves the description of states deeper in the valence band manifold. Finally, we show that $G_0W_0$@WOT-SRSH significantly reduces the sensitivity of computed band gaps to ambiguities in the underlying WOT-SRSH tuning procedure.},
doi = {10.1103/physrevmaterials.6.053802},
url = {https://www.osti.gov/biblio/1878321},
journal = {Physical Review Materials},
issn = {ISSN 2475-9953},
number = {5},
volume = {6},
place = {United States},
publisher = {American Physical Society (APS)},
year = {2022},
month = {05}}
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
Engineering and Physical Sciences Research Council (EPSRC); Extreme Science and Engineering Discovery Environment; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); United States-Israel Binational Science Foundation (BSF)
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1370, p. 312-329https://doi.org/10.1098/rspa.1964.0025
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011https://doi.org/10.1098/rsta.2013.0271