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DC Field | Value | Language |
---|---|---|
dc.citation.number | 6 | - |
dc.citation.startPage | 064104 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 147 | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Martínez, Todd J. | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T22:06:29Z | - |
dc.date.available | 2023-12-21T22:06:29Z | - |
dc.date.created | 2017-08-26 | - |
dc.date.issued | 2017-08 | - |
dc.description.abstract | An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units. We demonstrate that the new method correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated with π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.147, no.6, pp.064104 | - |
dc.identifier.doi | 10.1063/1.4996873 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.scopusid | 2-s2.0-85027275777 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/22618 | - |
dc.identifier.url | http://aip.scitation.org/doi/10.1063/1.4996873 | - |
dc.identifier.wosid | 000407746400007 | - |
dc.language | 영어 | - |
dc.publisher | AMER INST PHYSICS | - |
dc.title | Description of ground and excited electronic states by ensemble density functional method with extended active space | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | REFERENCED KOHN-SHAM | - |
dc.subject.keywordPlus | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordPlus | SELF-CONSISTENT-FIELD | - |
dc.subject.keywordPlus | CONFIGURATION-INTERACTION METHODS | - |
dc.subject.keywordPlus | FRACTIONALLY OCCUPIED STATES | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.subject.keywordPlus | CONICAL INTERSECTIONS | - |
dc.subject.keywordPlus | EXCITATION-ENERGIES | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
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