二维屏蔽：用重复平板法计算表面和薄膜的GW
Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
摘要：
在光电子能谱学的背景下，$GW$方法已经发展成为计算弱关联体系统及其表面激发谱的首选方法。为了采用已建立的计算方案，已开发的三维晶体，二维系统通常被视为在重复板的方法。在这项工作中，我们严格审查这种方法，并确定三个重要方面的治疗在两个维度的远程屏蔽不同的散装：（1）各向异性的宏观屏蔽（2）$\mathbf k$ -点采样平行于表面（3）周期性重复和板-板相互作用。对于典型的半导体（硅）和离子（NaCl）薄膜，我们量化点（1）到（3）的单独贡献，并从经典的介电屏蔽理论推导出稳健有效的校正方案。
英文摘要：
In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening (2) $\mathbf k$-point sampling parallel to the surface (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.
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