固体单次$GW$计算的最佳调谐起始点
An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
摘要：
在$GW$近似下的从头算多体微扰理论依赖于计算准粒子修正时使用的本征系统，这限制了该方法的预测能力。在这里，我们调查的准确性，最近开发的Wannier本地化的最佳调谐屏蔽距离分离的混合（WOT-SRSH）功能作为一个广义Kohn-Sham的起点单杆$GW$（$G_0W_0$）计算范围内的半导体和绝缘体。与基于成熟泛函（即PBE、PBE 0和HSE）的计算以及与自洽$GW$方案和实验的比较表明，通过$G_0W_0$ @WOT-SRSH计算的带隙具有与更先进的方法（如准粒子自洽$GW$（QS $GW$）和本征值自洽$GW$（ev $GW$））相当的精度和准确度。我们还发现，$G_0W_0$ @WOT-SRSH改善了状态的描述更深的价带流形。最后，我们证明了$G_0W_0$ @WOT-SRSH显着降低了计算的带隙对底层WOT-SRSH调谐过程中模糊性的敏感性。
英文摘要：
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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