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Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids
Author(s) -
Kim Minho,
Kim Won June,
Lee Eok Kyun,
Lebègue Sébastien,
Kim Hyungjun
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25061
Subject(s) - van der waals force , density functional theory , ionic bonding , scaling , molecule , statistical physics , van der waals surface , pairwise comparison , atom (system on chip) , linear scale , chemical physics , chemistry , physics , van der waals radius , computational chemistry , quantum mechanics , computer science , mathematics , ion , geodesy , geography , geometry , artificial intelligence , embedded system
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.