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DC Field | Value | Language |
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dc.citation.number | 1 | - |
dc.citation.startPage | 8 | - |
dc.citation.title | TOPICS IN CURRENT CHEMISTRY | - |
dc.citation.volume | 380 | - |
dc.contributor.author | Kim, Tae In | - |
dc.contributor.author | Ha, Jong-Kwon | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.date.accessioned | 2023-12-21T14:38:59Z | - |
dc.date.available | 2023-12-21T14:38:59Z | - |
dc.date.created | 2022-02-03 | - |
dc.date.issued | 2022-02 | - |
dc.description.abstract | We present mixed quantum-classical approaches based on the exact factorization framework. The electron-nuclear correlation term in the exact factorization enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei approximation. We compare coupled- and independent-trajectory approximations with each other to understand algorithms in description of the bifurcation of nuclear wave packets and the correct spatial distribution of electronic wave functions along with nuclear trajectories. Finally, we show numerical results for comparisons of coupled- and independent-trajectory approaches for the photoisomerization of a protonated Schiff base from excited state molecular dynamics (ESMD) simulations with the recently developed Python-based ESMD code, namely, the PyUNIxMD program. | - |
dc.identifier.bibliographicCitation | TOPICS IN CURRENT CHEMISTRY, v.380, no.1, pp.8 | - |
dc.identifier.doi | 10.1007/s41061-021-00361-7 | - |
dc.identifier.issn | 2365-0869 | - |
dc.identifier.scopusid | 2-s2.0-85123803895 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/57161 | - |
dc.identifier.url | https://link.springer.com/article/10.1007%2Fs41061-021-00361-7 | - |
dc.identifier.wosid | 000747142400001 | - |
dc.language | 영어 | - |
dc.publisher | SPRINGER INT PUBL AG | - |
dc.title | Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.type.docType | Review | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Chemistry software | - |
dc.subject.keywordAuthor | Excited state molecular dynamics | - |
dc.subject.keywordAuthor | Exact factorization | - |
dc.subject.keywordPlus | NONADIABATIC MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | SURFACE-HOPPING PROGRAM | - |
dc.subject.keywordPlus | QUANTUM DECOHERENCE | - |
dc.subject.keywordPlus | EXCITED-STATE | - |
dc.subject.keywordPlus | NEWTON-X | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | PHOTODYNAMICS | - |
dc.subject.keywordPlus | COUPLINGS | - |
dc.subject.keywordPlus | PROTEIN | - |
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