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December 10, 2025The Journal of Chemical Physics

Surface hopping with nuclear quantum effects through path-integral coarse graining

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Authors

JZJia-Xi ZengXLXin-Zheng LiWFWei Fang

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Overview

Proposed method improves reaction rates in nonadiabatic systems by incorporating quantum potential and tunneling effects.

Key Points

  • To develop a robust scheme for incorporating nuclear quantum effects in nonadiabatic dynamics.
  • Introduced effective quantum potential in mixed quantum-classical trajectory approaches.
  • Combined fewest-switches surface hopping with centroid molecular dynamics.
  • Utilized path-integral coarse-graining for computational efficiency.
  • Predicts accurate reaction rates and correlation functions.
  • Effective in the deep tunneling regime.
  • Benchmarked against exact quantum mechanical calculations.

Cite This Study

Zeng et al. (2025) studied this question.

synapsesocial.com/papers/69401b312d562116f28f7d74https://doi.org/10.1063/5.0286954
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