Orbital-free bond breaking via machine learning
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Snyder, John C. | - |
dc.contributor.author | Rupp, Matthias | - |
dc.contributor.author | Hansen, Katja | - |
dc.contributor.author | Blooston, Leo | - |
dc.contributor.author | Mueller, Klaus-Robert | - |
dc.contributor.author | Burke, Kieron | - |
dc.date.accessioned | 2021-09-05T17:57:36Z | - |
dc.date.available | 2021-09-05T17:57:36Z | - |
dc.date.created | 2021-06-15 | - |
dc.date.issued | 2013-12-14 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/101293 | - |
dc.description.abstract | Using a one-dimensional model, we explore the ability of machine learning to approximate the non-interacting kinetic energy density functional of diatomics. This nonlinear interpolation between Kohn-Sham reference calculations can (i) accurately dissociate a diatomic, (ii) be systematically improved with increased reference data and (iii) generate accurate self-consistent densities via a projection method that avoids directions with no data. With relatively few densities, the error due to the interpolation is smaller than typical errors in standard exchange-correlation functionals. (C) 2013 AIP Publishing LLC. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | KINETIC-ENERGY | - |
dc.subject | DENSITY FUNCTIONALS | - |
dc.subject | POTENTIALS | - |
dc.title | Orbital-free bond breaking via machine learning | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Mueller, Klaus-Robert | - |
dc.identifier.doi | 10.1063/1.4834075 | - |
dc.identifier.scopusid | 2-s2.0-84903362304 | - |
dc.identifier.wosid | 000328729000007 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.139, no.22 | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 139 | - |
dc.citation.number | 22 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | KINETIC-ENERGY | - |
dc.subject.keywordPlus | DENSITY FUNCTIONALS | - |
dc.subject.keywordPlus | POTENTIALS | - |
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