A density functional theory based semiempirical van der Waals (vdW) method with dielectric functions being incorporated is developed for two-dimensional materials. The coefficients of interatomic pairwise potentials are derived from atomic polarizabilities obtained via a Clausius-Mossotti relation dedicated for layered crystals. The method not only can efficiently describe the dispersion energy for a range of planar graphene-like materials at nearly the same accuracy as the adiabatic connection fluctuation-dissipation theorem, but also rationalizes experimentally measured relative interfacial strengths of heterostructures and interlayer registry of hexagonal boron nitride that have plagued other vdW methods.

中文翻译：

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具有介电函数的二维材料的半经验范德华方法

针对二维材料，开发了一种基于密度泛函理论的半经验范德华（vdW）方法，其中并入了介电函数。原子间成对电势的系数是通过专门用于层状晶体的Clausius-Mossotti关系从原子极化率得出的。该方法不仅可以有效地描述一系列平面石墨烯状材料的分散能，其准确度几乎与绝热连接波动耗散定理相同，而且可以合理化实验测量的六方氮化硼异质结构的相对界面强度和层间配准困扰了其他vdW方法。