DC Field | Value | Language |
---|---|---|
dc.contributor.author | Claudot, Julien | ko |
dc.contributor.author | Kim, Won June | ko |
dc.contributor.author | Dixit, Anant | ko |
dc.contributor.author | Kim, Hyungjun | ko |
dc.contributor.author | Gould, Tim | ko |
dc.contributor.author | Rocca, Dario | ko |
dc.contributor.author | Lebegue, Sebastien | ko |
dc.date.accessioned | 2018-03-23T00:16:32Z | - |
dc.date.available | 2018-03-23T00:16:32Z | - |
dc.date.created | 2018-03-20 | - |
dc.date.created | 2018-03-20 | - |
dc.date.issued | 2018-02 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.148, no.6 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/240958 | - |
dc.description.abstract | Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor et al.'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many-body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed. Published by AIP Publishing. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | EXCHANGE-CORRELATION ENERGY | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | NONCOVALENT COMPLEXES | - |
dc.subject | MOLECULAR-DYNAMICS | - |
dc.subject | METALLIC SURFACE | - |
dc.subject | BASIS-SET | - |
dc.subject | SYSTEMS | - |
dc.subject | ACCURATE | - |
dc.subject | SOLIDS | - |
dc.title | Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions | - |
dc.type | Article | - |
dc.identifier.wosid | 000425299800012 | - |
dc.identifier.scopusid | 2-s2.0-85042142139 | - |
dc.type.rims | ART | - |
dc.citation.volume | 148 | - |
dc.citation.issue | 6 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.5018818 | - |
dc.contributor.localauthor | Kim, Hyungjun | - |
dc.contributor.nonIdAuthor | Claudot, Julien | - |
dc.contributor.nonIdAuthor | Kim, Won June | - |
dc.contributor.nonIdAuthor | Dixit, Anant | - |
dc.contributor.nonIdAuthor | Gould, Tim | - |
dc.contributor.nonIdAuthor | Rocca, Dario | - |
dc.contributor.nonIdAuthor | Lebegue, Sebastien | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | EXCHANGE-CORRELATION ENERGY | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | NONCOVALENT COMPLEXES | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | METALLIC SURFACE | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | ACCURATE | - |
dc.subject.keywordPlus | SOLIDS | - |
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