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

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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.
Publisher
WILEY-BLACKWELL
Issue Date
2016-04
Language
English
Article Type
Review
Keywords

EXCHANGE-CORRELATION ENERGY; LONDON DISPERSION FORCES; AUGMENTED-WAVE METHOD; BASIS-SET; METALLIC SURFACE; MODEL; COMPLEXES; CRYSTALS; DYNAMICS; DATABASE

Citation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.598 - 607

ISSN
0020-7608
DOI
10.1002/qua.25061
URI
http://hdl.handle.net/10203/208317
Appears in Collection
CH-Journal Papers(저널논문)EEW-Journal Papers(저널논문)
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