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DC Field | Value | Language |
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dc.citation.endPage | 3055 | - |
dc.citation.number | 13 | - |
dc.citation.startPage | 3048 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - |
dc.citation.volume | 8 | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.contributor.author | Agostini, Federica | - |
dc.contributor.author | Tayernelli, Ivano | - |
dc.contributor.author | Gross, E. K. U. | - |
dc.date.accessioned | 2023-12-21T22:08:12Z | - |
dc.date.available | 2023-12-21T22:08:12Z | - |
dc.date.created | 2017-07-31 | - |
dc.date.issued | 2017-07 | - |
dc.description.abstract | We report the first nonadiabatic molecular dynamics study based on the exact factorization of the electron nuclear wave function. Our approach (a coupled-trajectory mixed quantum classical, CT-MQC, scheme) is based on the quantum classical limit derived from systematic and controlled approximations to the full quantum-mechanical problem formulated in the exact-factorization framework. Its strength is the ability to correctly capture quantum (de)coherence effects in a trajectory-based approach to excited-state dynamics. We show this by benchmarking CT-MQC dynamics against a revised version of the popular fewest-switches surface-hopping scheme that is able to fix its well-documented overcoherence issue. The CT-MQC approach is successfully applied to investigation of the photochemistry (ring-opening) of oxirane in the gas phase, analyzing in detail the role of decoherence. This work represents a significant step forward in the establishment of the exact factorization as a powerful tool to study excited-state dynamics, not only for interpretation purposes but mainly for nonadiabatic ab initio molecular dynamics simulations. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.8, no.13, pp.3048 - 3055 | - |
dc.identifier.doi | 10.1021/acs.jpclett.7b01249 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.scopusid | 2-s2.0-85021915613 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/22377 | - |
dc.identifier.url | http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b01249 | - |
dc.identifier.wosid | 000405252600043 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science; Physics | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | DEPENDENT HARTREE METHOD | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | CLASSICAL DYNAMICS | - |
dc.subject.keywordPlus | ENERGY-TRANSFER | - |
dc.subject.keywordPlus | PHYSIOLOGICAL TEMPERATURE | - |
dc.subject.keywordPlus | ELECTRON-TRANSFER | - |
dc.subject.keywordPlus | COHERENCE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | SYSTEMS | - |
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