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Related Experiment Video

Updated: Oct 5, 2025

Image-based Lagrangian Particle Tracking in Bed-load Experiments
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A multiple time step algorithm for trajectory surface hopping simulations.

Pablo Baudin1, François Mouvet1, Ursula Rothlisberger1

  • 1Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|January 23, 2022
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Summary
This summary is machine-generated.

A new multiple time step (MTS) algorithm enhances trajectory surface hopping (TSH) molecular dynamics simulations. This method accelerates non-adiabatic process simulations, offering significant computational speed-ups.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Dynamics

Background:

  • Born-Oppenheimer molecular dynamics (BOMD) is a standard method.
  • Ab initio BOMD implementations exist.
  • Simulating non-adiabatic processes requires advanced methods like trajectory surface hopping (TSH).

Purpose of the Study:

  • To develop and test a multiple time step (MTS) algorithm for trajectory surface hopping (TSH) molecular dynamics.
  • To enhance the simulation of non-adiabatic processes.
  • To achieve computational speed-up in molecular dynamics simulations.

Main Methods:

  • Extension of an existing ab initio BOMD implementation.
  • Modification of the MTS algorithm for TSH simulations.
  • Integration of Landau-Zener and Tully's fewest switches transition probabilities.

Main Results:

  • Successful application of the MTS-TSH method to the photorelaxation of protonated formaldimine.
  • Accurate recovery of important process characteristics.
  • Achieved computational speed-up of 1.5 to 3 times compared to standard TSH.

Conclusions:

  • The MTS-TSH algorithm is a viable and efficient method for simulating non-adiabatic processes.
  • The method provides significant computational advantages without compromising accuracy.
  • This advancement aids in the study of complex chemical dynamics.