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김광수

Kim, Kwang S.
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Description of ground and excited electronic states by ensemble density functional method with extended active space

Author(s)
Filatov, MichaelMartínez, Todd J.Kim, Kwang S.
Issued Date
2017-08
DOI
10.1063/1.4996873
URI
https://scholarworks.unist.ac.kr/handle/201301/22618
Fulltext
http://aip.scitation.org/doi/10.1063/1.4996873
Citation
JOURNAL OF CHEMICAL PHYSICS, v.147, no.6, pp.064104
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.
Publisher
AMER INST PHYSICS
ISSN
0021-9606
Keyword
REFERENCED KOHN-SHAMGRAPHICAL PROCESSING UNITSSELF-CONSISTENT-FIELDCONFIGURATION-INTERACTION METHODSFRACTIONALLY OCCUPIED STATESPOTENTIAL-ENERGY SURFACESQUANTUM-CHEMISTRYCONICAL INTERSECTIONSEXCITATION-ENERGIESPERTURBATION-THEORY

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