DC Field | Value | Language |
---|---|---|
dc.contributor.author | Subotnik, Joseph E. | ko |
dc.contributor.author | Rhee, Young Min | ko |
dc.date.accessioned | 2017-08-16T08:54:18Z | - |
dc.date.available | 2017-08-16T08:54:18Z | - |
dc.date.created | 2017-08-07 | - |
dc.date.created | 2017-08-07 | - |
dc.date.issued | 2015-02 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.119, no.6, pp.990 - 995 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/225362 | - |
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.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | BORN-OPPENHEIMER TRAJECTORIES | - |
dc.subject | QUANTUM-CLASSICAL DYNAMICS | - |
dc.subject | MOLECULAR-DYNAMICS | - |
dc.subject | NONADIABATIC DYNAMICS | - |
dc.subject | ELECTRONIC-TRANSITIONS | - |
dc.subject | DECOHERENCE | - |
dc.subject | SIMULATION | - |
dc.subject | SYSTEMS | - |
dc.subject | DECAY | - |
dc.title | On Surface Hopping and Time-Reversal | - |
dc.type | Article | - |
dc.identifier.wosid | 000349578500007 | - |
dc.identifier.scopusid | 2-s2.0-84922800037 | - |
dc.type.rims | ART | - |
dc.citation.volume | 119 | - |
dc.citation.issue | 6 | - |
dc.citation.beginningpage | 990 | - |
dc.citation.endingpage | 995 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.identifier.doi | 10.1021/jp512024w | - |
dc.contributor.localauthor | Rhee, Young Min | - |
dc.contributor.nonIdAuthor | Subotnik, Joseph E. | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | BORN-OPPENHEIMER TRAJECTORIES | - |
dc.subject.keywordPlus | QUANTUM-CLASSICAL DYNAMICS | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | NONADIABATIC DYNAMICS | - |
dc.subject.keywordPlus | ELECTRONIC-TRANSITIONS | - |
dc.subject.keywordPlus | DECOHERENCE | - |
dc.subject.keywordPlus | SIMULATION | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | DECAY | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.