期刊
JOURNAL OF CHEMICAL PHYSICS
卷 150, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5088770
关键词
-
资金
- National Science Foundation [CHE-1764365]
We present a preliminary extension of the fewest switches surface hopping (FSSH) algorithm to the case of complex Hamiltonians as appropriate for modeling the dynamics of photoexcited molecules in magnetic fields. We make ansatze for the direction of momentum rescaling, and we account for Berry's phase effects through magnetic forces as applicable in the adiabatic limit. Because Berry's phase is a nonlocal, topological characteristic of a set of entangled potential energy surfaces, we find that Tully's local FSSH algorithm can only partially capture the correct physics. Published under license by AIP Publishing.
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