DC Field | Value | Language |
---|---|---|
dc.contributor.author | Subotnik, JE | - |
dc.contributor.author | Rhee, YM | - |
dc.date.accessioned | 2016-04-01T07:45:49Z | - |
dc.date.available | 2016-04-01T07:45:49Z | - |
dc.date.created | 2015-06-22 | - |
dc.date.issued | 2015-02-12 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.other | 2015-OAK-0000033170 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/26845 | - |
dc.description.abstract | While individual Tully-style fewest switches surface hopping (FSSH) trajectories are stochastic and cannot be inverted in time, it is possible to reverse in time the dynamics of a swarm of FSSH trajectories. Here we show exactly how to invert such dynamics, and we investigate the stability of such time-reversed surface hopping dynamics. We demonstrate that FSSH trajectories can be inverted successfully for short time periods, but the time-reversed dynamics become unstable for long times with multiple hopping events. We argue that this instability of FSSH going backward in time can be correlated with the stability of the FSSH algorithm going forward in time. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.title | On Surface Hopping and Time-Reversal | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/JP512024W | - |
dc.author.google | Subotnik, JE | - |
dc.author.google | Rhee, YM | - |
dc.relation.volume | 119 | - |
dc.relation.issue | 6 | - |
dc.relation.startpage | 990 | - |
dc.relation.lastpage | 995 | - |
dc.contributor.id | 10200056 | - |
dc.relation.journal | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY A, v.119, no.6, pp.990 - 995 | - |
dc.identifier.wosid | 000349578500007 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.endPage | 995 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 990 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.citation.volume | 119 | - |
dc.contributor.affiliatedAuthor | Rhee, YM | - |
dc.identifier.scopusid | 2-s2.0-84922800037 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 3 | - |
dc.description.scptc | 3 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | BORN-OPPENHEIMER TRAJECTORIES | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | NONADIABATIC DYNAMICS | - |
dc.subject.keywordPlus | ELECTRONIC DECOHERENCE | - |
dc.subject.keywordPlus | SIMULATION | - |
dc.subject.keywordPlus | DECAY | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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