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DC Field | Value | Language |
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dc.citation.endPage | 4512 | - |
dc.citation.number | 9 | - |
dc.citation.startPage | 4499 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 14 | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T20:13:23Z | - |
dc.date.available | 2023-12-21T20:13:23Z | - |
dc.date.created | 2018-10-10 | - |
dc.date.issued | 2018-09 | - |
dc.description.abstract | In this work, a direct mixed quantum-classical dynamics approach is presented, which combines two new computational methodologies. The nuclear dynamics is solved by the decoherence-induced surface hopping based on the exact factorization (DISH-XF) method, which is derived from the exact factorization of the electronic nuclear wave function and correctly describes quantum decoherence phenomena. The state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS, or SSR, for brevity) electronic structure method is based on ensemble density functional theory (eDFT) and provides correct description of real crossings between the ground and excited Born-Oppenheimer electronic states. The new combined approach has been applied to the excited-state nonadiabatic dynamics of the trans-penta-2,4-dieniminium cation (PSB3). The predicted S-1 lifetime of trans-PSB3, tau = 99 +/- 51 fs, and the quantum yield of the cis conformation, phi = 0.63, agree with the results obtained previously in nonadiabatic molecular dynamics simulations performed with a variety of electronic structure methods and dynamics formalisms. Normal-mode analysis of the obtained classical nuclear trajectories suggests that only a few vibrational normal modes contribute to the nuclear wavepacket; where synchronization between several modes plays a dominant role for the outcome of photoisomerization. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.14, no.9, pp.4499 - 4512 | - |
dc.identifier.doi | 10.1021/acs.jctc.8b00217 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.scopusid | 2-s2.0-85051119335 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/24980 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.jctc.8b00217 | - |
dc.identifier.wosid | 000444792700001 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation | - |
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 | SELF-CONSISTENT-FIELD | - |
dc.subject.keywordPlus | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordPlus | RETINAL-CHROMOPHORE MODEL | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordPlus | REFERENCED KOHN-SHAM | - |
dc.subject.keywordPlus | FRACTIONALLY OCCUPIED STATES | - |
dc.subject.keywordPlus | 2ND-ORDER PERTURBATION-THEORY | - |
dc.subject.keywordPlus | MOTION COUPLED-CLUSTER | - |
dc.subject.keywordPlus | SPACE SCF METHOD | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
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