{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1361699995265992064.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.3491272"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3491272/15431088/174101_1_online.pdf"}},{"identifier":{"@type":"PMID","@value":"21054000"}}],"dc:title":[{"@value":"On Koopmans’ theorem in density functional theory"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>This paper clarifies why long-range corrected (LC) density functional theory gives orbital energies quantitatively. First, the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of typical molecules are compared with the minus vertical ionization potentials (IPs) and electron affinities (EAs), respectively. Consequently, only LC exchange functionals are found to give the orbital energies close to the minus IPs and EAs, while other functionals considerably underestimate them. The reproducibility of orbital energies is hardly affected by the difference in the short-range part of LC functionals. Fractional occupation calculations are then carried out to clarify the reason for the accurate orbital energies of LC functionals. As a result, only LC functionals are found to keep the orbital energies almost constant for fractional occupied orbitals. The direct orbital energy dependence on the fractional occupation is expressed by the exchange self-interaction (SI) energy through the potential derivative of the exchange functional plus the Coulomb SI energy. On the basis of this, the exchange SI energies through the potential derivatives are compared with the minus Coulomb SI energy. Consequently, these are revealed to be cancelled out only by LC functionals except for H, He, and Ne atoms.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1381699995265992065","@type":"Researcher","foaf:name":[{"@value":"Takao Tsuneda"}],"jpcoar:affiliationName":[{"@value":"RIKEN 1 Advanced Science Institute, , Wako, Saitama 351-0198, Japan"},{"@value":"Japan Science and Technology Agency (JST) 2 CREST, , Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1381699995265992066","@type":"Researcher","foaf:name":[{"@value":"Jong-Won Song"}],"jpcoar:affiliationName":[{"@value":"RIKEN 1 Advanced Science Institute, , Wako, Saitama 351-0198, Japan"},{"@value":"Japan Science and Technology Agency (JST) 2 CREST, , Tokyo 113-8656, Japan"},{"@value":"The University of Tokyo 3 Department of Chemical System Engineering, School of Engineering, , Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1381699995265992064","@type":"Researcher","foaf:name":[{"@value":"Satoshi Suzuki"}],"jpcoar:affiliationName":[{"@value":"The University of Tokyo 4 Department of Applied Chemistry, School of Engineering, , Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1381699995265992192","@type":"Researcher","foaf:name":[{"@value":"Kimihiko Hirao"}],"jpcoar:affiliationName":[{"@value":"RIKEN 1 Advanced Science Institute, , Wako, Saitama 351-0198, Japan"},{"@value":"Japan Science and Technology Agency (JST) 2 CREST, , Tokyo 113-8656, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00219606"},{"@type":"EISSN","@value":"10897690"}],"prism:publicationName":[{"@value":"The Journal of Chemical Physics"}],"dc:publisher":[{"@value":"AIP Publishing"}],"prism:publicationDate":"2010-11-01","prism:volume":"133","prism:number":"17","prism:startingPage":"174101-9"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3491272/15431088/174101_1_online.pdf"}],"createdAt":"2010-11-01","modifiedAt":"2023-07-31","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050012570392249984","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Density Functional Theory as a Data Science"}]},{"@id":"https://cir.nii.ac.jp/crid/1050012570394448512","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Transition-density-fragment interaction combined with transfer integral approach for excitation-energy transfer via charge-transfer states"}]},{"@id":"https://cir.nii.ac.jp/crid/1050019822484873856","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Unveiling the Nature of Chemical Bonds in Real Space"}]},{"@id":"https://cir.nii.ac.jp/crid/1050025031473739136","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Water-oxidation mechanism of cobalt phosphate co-catalyst in artificial photosynthesis : a theoretical study"}]},{"@id":"https://cir.nii.ac.jp/crid/1050025031475499776","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Roles of silver nanoclusters in surface-enhanced Raman spectroscopy"}]},{"@id":"https://cir.nii.ac.jp/crid/1050294045369080064","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Synthesis and Synthetic Application of Chloro- and Bromofuroxans"}]},{"@id":"https://cir.nii.ac.jp/crid/1050306506450037888","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry"}]},{"@id":"https://cir.nii.ac.jp/crid/1050306506454851840","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Orbital Energy-Based Reaction Analysis of S(N)2 Reactions"}]},{"@id":"https://cir.nii.ac.jp/crid/1050575520346028416","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Modular Synthesis of Carbon-Substituted Furoxans via Radical Addition Pathway. 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