Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids

Abstract

Van der Waals (vdW) interactions are important in numerous physical, chemical, and biological systems. However, traditional density functional theory (DFT) within local or semi‐local approximations can hardly treat this interaction. Among various attempts to handle vdW interactions in DFT, semi‐empirical correction methods are known to present the advantages of low additional computational costs and easy implementation in conventional DFT codes. In this review, we summarize the state‐of‐the‐art semi‐empirical vdW correction methods based on pairwise summations within the atoms‐in‐molecules scaling framework, such as the Grimme's D3 methods and variants of the Tkatchenko‐Scheffler method. In addition, we compare the performance of these methods for systems ranging from molecules to solids, which have dispersive to ionic interactions: 128 molecular pairs, 23 molecular crystals, 4 noble gas crystals, 27 two‐dimensional layered materials, and 9 ionic crystals. © 2015 Wiley Periodicals, Inc.