论文标题

单发$ GW $固体计算的最佳调整的起点

An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids

论文作者

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

论文摘要

从头算的依赖性多体扰动理论在$ GW $近似中对计算准粒子校正的特征系统的依赖性限制了该方法的预测能力。在这里,我们调查了最近开发的Wannier-localized最佳调整屏幕分离的混合动力车(WOT-SRSH)的精确性,可作为单光$ GW $($ G_0W_0 $)计算的一般的kohn-sham起点,用于一系列半导体和绝缘体。比较基于建立良好功能的计算,即PBE,PBE0和HSE,以及与自洽的$ GW $方案并进行实验的比较,表明,通过$ G_0W_0 $@WOT-SRSH计算得出的频段差距具有与更先进的$ quasipipSips $ $ g的级别的精确度和准确性相比特征值$ GW $(EV $ GW $)。我们还发现,$ G_0W_0 $@wot-srsh改善了Valence频段歧管中对状态的描述。最后,我们表明$ g_0w_0 $@wot-srsh显着降低了基础WOT-SRSH调谐过程中计算的频段差距对歧义的敏感性。

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 $GW$ ($G_0W_0$) 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 $GW$ (QS$GW$) and eigenvalue self-consistent $GW$ (ev$GW$). 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.

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