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On surface hopping and time-reversal

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Title
On surface hopping and time-reversal
Author(s)
Joseph E. Subotnik; Young Min Rhee
Publication Date
2015-02
Journal
JOURNAL OF PHYSICAL CHEMISTRY A, v.119, no.6, pp.990 - 995
Publisher
AMER CHEMICAL SOC
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.
URI
https://pr.ibs.re.kr/handle/8788114/1633
ISSN
1089-5639
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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