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

نویسندگان

چکیده

The dependence of ab initio many-body perturbation theory within the $GW$ approximation on eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate accuracy recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot ($G_0W_0$) calculations range semiconductors and insulators. Comparison to based well-established functionals, namely PBE, PBE0, HSE, well self-consistent schemes experiment, shows that band gaps computed via $G_0W_0$@WOT-SRSH have level precision is comparable more advanced methods such (QS$GW$) eigenvalue (ev$GW$). We also find improves description states deeper valence manifold. Finally, show significantly reduces sensitivity ambiguities underlying WOT-SRSH tuning procedure.

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ژورنال

عنوان ژورنال: Physical Review Materials

سال: 2022

ISSN: ['2476-0455', '2475-9953']

DOI: https://doi.org/10.1103/physrevmaterials.6.053802