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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. (c) 2015 Wiley Periodicals, Inc.
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https://hal.univ-lorraine.fr/hal-01532028
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Submitted on : Friday, June 2, 2017 - 12:06:51 PM
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Minho Kim, Won June Kim, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim. Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids. International Journal of Quantum Chemistry, Wiley, 2016, 116 (8, SI), pp.598-607. ⟨10.1002/qua.25061⟩. ⟨hal-01532028⟩

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