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- W2890222248 abstract "We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely on prior knowledge of transition states or reactive pathways and thus can provide mechanistic insight into ultrafast relaxation processes in addition to their associated rates. In particular, we formulate a quantum path ensemble using the stochastic realizations of an unravelled quantum master equation, which results in trajectories that can be conditioned on starting and ending in particular quantum states. Because the dynamics rigorously obeys detailed balance, rate constants can be evaluated from reversible work calculations in this conditioned ensemble, allowing for branching ratios and yields to be computed in an unbiased manner. We illustrate the utility of this method with three examples: energy transfer in a donor-bridge-acceptor model, and models of photo-induced proton-coupled electron transfer and thermally activated electron transfer. These examples demonstrate the efficacy of path ensemble methods and pave the way for their use in studying complex reactive quantum dynamics." @default.
- W2890222248 created "2018-09-27" @default.
- W2890222248 creator A5022184588 @default.
- W2890222248 creator A5081870439 @default.
- W2890222248 date "2018-12-06" @default.
- W2890222248 modified "2023-09-24" @default.
- W2890222248 title "Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories" @default.
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- W2890222248 doi "https://doi.org/10.1063/1.5058281" @default.
- W2890222248 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30525712" @default.
- W2890222248 hasPublicationYear "2018" @default.
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