DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zhang, IY | ko |
dc.contributor.author | Xu, X | ko |
dc.contributor.author | Jung, Yousung | ko |
dc.contributor.author | Goddard, WA | ko |
dc.date.accessioned | 2013-03-09T22:22:40Z | - |
dc.date.available | 2013-03-09T22:22:40Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2011-12 | - |
dc.identifier.citation | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.108, no.50, pp.19896 - 19900 | - |
dc.identifier.issn | 0027-8424 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97654 | - |
dc.description.abstract | We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Gorling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N-3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N-7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10). | - |
dc.language | English | - |
dc.publisher | NATL ACAD SCIENCES | - |
dc.subject | THERMOCHEMICAL KINETICS | - |
dc.subject | CORRELATION-ENERGY | - |
dc.subject | NONCOVALENT INTERACTIONS | - |
dc.subject | PERTURBATION-THEORY | - |
dc.subject | ELECTRON-DENSITY | - |
dc.subject | HARTREE-FOCK | - |
dc.subject | BASIS-SETS | - |
dc.subject | EXCHANGE | - |
dc.subject | MOLECULES | - |
dc.subject | ATOMS | - |
dc.title | A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz | - |
dc.type | Article | - |
dc.identifier.wosid | 000298034800020 | - |
dc.identifier.scopusid | 2-s2.0-84055200893 | - |
dc.type.rims | ART | - |
dc.citation.volume | 108 | - |
dc.citation.issue | 50 | - |
dc.citation.beginningpage | 19896 | - |
dc.citation.endingpage | 19900 | - |
dc.citation.publicationname | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | - |
dc.identifier.doi | 10.1073/pnas.1115123108 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Jung, Yousung | - |
dc.contributor.nonIdAuthor | Zhang, IY | - |
dc.contributor.nonIdAuthor | Xu, X | - |
dc.contributor.nonIdAuthor | Goddard, WA | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | ACM | - |
dc.subject.keywordAuthor | DHDF | - |
dc.subject.keywordAuthor | GGA | - |
dc.subject.keywordAuthor | LDA | - |
dc.subject.keywordAuthor | MAD | - |
dc.subject.keywordPlus | THERMOCHEMICAL KINETICS | - |
dc.subject.keywordPlus | CORRELATION-ENERGY | - |
dc.subject.keywordPlus | NONCOVALENT INTERACTIONS | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | ELECTRON-DENSITY | - |
dc.subject.keywordPlus | HARTREE-FOCK | - |
dc.subject.keywordPlus | BASIS-SETS | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | ATOMS | - |
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