DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Minho | ko |
dc.contributor.author | Kim, Won-June | ko |
dc.contributor.author | Lee, Eok Kyun | ko |
dc.contributor.author | Lebegue, Sebastien | ko |
dc.contributor.author | Kim, Hyungjun | ko |
dc.date.accessioned | 2016-06-28T05:06:26Z | - |
dc.date.available | 2016-06-28T05:06:26Z | - |
dc.date.created | 2016-04-05 | - |
dc.date.created | 2016-04-05 | - |
dc.date.issued | 2016-04 | - |
dc.identifier.citation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.598 - 607 | - |
dc.identifier.issn | 0020-7608 | - |
dc.identifier.uri | http://hdl.handle.net/10203/208317 | - |
dc.description.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. | - |
dc.language | English | - |
dc.publisher | WILEY-BLACKWELL | - |
dc.subject | EXCHANGE-CORRELATION ENERGY | - |
dc.subject | LONDON DISPERSION FORCES | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | BASIS-SET | - |
dc.subject | METALLIC SURFACE | - |
dc.subject | MODEL | - |
dc.subject | COMPLEXES | - |
dc.subject | CRYSTALS | - |
dc.subject | DYNAMICS | - |
dc.subject | DATABASE | - |
dc.title | Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids | - |
dc.type | Article | - |
dc.identifier.wosid | 000371686200006 | - |
dc.identifier.scopusid | 2-s2.0-84951832038 | - |
dc.type.rims | ART | - |
dc.citation.volume | 116 | - |
dc.citation.issue | 8 | - |
dc.citation.beginningpage | 598 | - |
dc.citation.endingpage | 607 | - |
dc.citation.publicationname | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - |
dc.identifier.doi | 10.1002/qua.25061 | - |
dc.contributor.localauthor | Lee, Eok Kyun | - |
dc.contributor.localauthor | Kim, Hyungjun | - |
dc.contributor.nonIdAuthor | Lebegue, Sebastien | - |
dc.type.journalArticle | Review | - |
dc.subject.keywordAuthor | van der Waals interaction | - |
dc.subject.keywordAuthor | semi-empirical correction | - |
dc.subject.keywordAuthor | atoms-in-molecules | - |
dc.subject.keywordAuthor | pairwise additive | - |
dc.subject.keywordAuthor | DFT benchmarks | - |
dc.subject.keywordPlus | EXCHANGE-CORRELATION ENERGY | - |
dc.subject.keywordPlus | LONDON DISPERSION FORCES | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | METALLIC SURFACE | - |
dc.subject.keywordPlus | MODEL | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | CRYSTALS | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | DATABASE | - |
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