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Surface hopping with cumulative probabilities: Even sampling and improved reproducibility.

Shane M Parker1, Colin J Schiltz1

  • 1Department of Chemistry, Case Western Reserve University, 10800 Euclid Ave., Cleveland, Ohio 44106, USA.

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Summary

We introduce a new cumulative probability approach for fewest switches surface hopping (FSSH-c) in nonadiabatic molecular dynamics. This method enhances computational reproducibility and predictability in photochemical reaction simulations.

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Area of Science:

  • Computational Chemistry
  • Photochemistry
  • Molecular Dynamics

Background:

  • Trajectory surface hopping simulations are crucial for understanding photochemical reactions.
  • Current methods rely on statistical sampling, which can limit reproducibility and predictability.
  • Standard sampling is sensitive to numerical parameters like time step.

Purpose of the Study:

  • To develop a more robust and reproducible sampling strategy for surface hopping simulations.
  • To improve the predictability and time-step independence of trajectory surface hopping methods.
  • To address limitations in current statistical sampling approaches for nonadiabatic molecular dynamics.

Main Methods:

  • Developed a cumulative probability (FSSH-c) approach for fewest switches surface hopping (FSSH).
  • Implemented FSSH-c as a statistically equivalent alternative to instantaneous conditional probability (FSSH-i).
  • Proposed a scaling correction for conventional hopping probability overestimation.

Main Results:

  • FSSH-c offers improved computational reproducibility and predictability.
  • Hopping decisions in FSSH-c are independent of the time step.
  • Demonstrated advantages numerically on model scattering problems.
  • Identified and corrected overestimation in conventional hopping rates.

Conclusions:

  • The cumulative probability approach (FSSH-c) provides a more reliable method for simulating photochemical reactions.
  • FSSH-c enhances the robustness of nonadiabatic molecular dynamics by decoupling hopping decisions from time step.
  • This work enables exploration of convergence behavior and alternative sampling schemes.