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September 10, 2025Journal of Chemical Theory and Computation

Analytical Switching Algorithms for Global Trajectory Surface Hopping Molecular Dynamics Simulation

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Authors

CZChaoyuan Zhu

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Overview

This study evaluates switching probabilities in nonadiabatic dynamics of azobenzene, suggesting effective simulation methods.

Key Points

  • The analytical switching probabilities for nonadiabatic dynamics are established using quantum mechanics concepts.
  • Both Landau-Zener and Zhu-Nakamura models provide exact solutions for the same two-state system under different frameworks.
  • On-the-fly trajectory surface hopping simulations reveal comparable outcomes for both global and fewest switching algorithms.
  • The study highlights agreements in quantum yields and decay distributions for different isomerizations in azobenzene systems.

Cite This Study

Chaoyuan Zhu (2025) studied this question.

synapsesocial.com/papers/68c1c9d254b1d3bfb60f2b17https://doi.org/10.1021/acs.jctc.5c00884
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