论文标题
自我筛查校正以外的随机相近似：应用于半导体的频带间隙
Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors
论文作者
论文摘要
随机相近似（RPA）和$ GW $近似（GWA）中的自我筛查误差是一个众所周知的问题，近年来已受到关注，并提出了几种校正方法。我们在这里应用其中两个，即自我筛查和所谓的“自动化”校正方案，以模拟计算以检查其适用性。我们还将明确的自我筛查校正应用于\ textit {ab-initio}的真实材料的计算。我们发现自动极化方案的迹象是对局部状态的更合适的校正选择，此外，我们观察到它在密切相关的政权中遭受了因果关系的侵犯。另一方面，这项工作中使用的自我筛查校正可显着改善更偏位状态的描述。在计算几个半导体的频带间隙时，剩余的GWA误差可显着降低，这表明与实验相比，一部分差异$ GW $中剩余差异的一部分有物理解释，而留下本地化的半核心$ d $状态大多数未受到影响。
The self-screening error in the random-phase approximation (RPA) and the $GW$ approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. We here apply two of these, a self-screening and a so-called "self-polarization" correction scheme, to model calculations to examine their applicability. We also apply an explicit self-screening correction to \textit{ab-initio} calculations of real materials. We find indications for the self-polarization scheme to be the more appropriate choice of correction for localized states, and additionally we observe that it suffers from causality violations in the strongly correlated regime. The self-screening correction used in this work on the other hand significantly improves the description in more delocalized states. It provides a notable reduction in the remaining GWA error when calculating the band gaps of several semiconductors, indicating a physical explanation for a part of the remaining discrepancy in one-shot $GW$ compared to experiment, while leaving the localized semicore $d$ states mostly unaffected.
