Single switch surface hopping for molecular dynamics with transitions.

  title={Single switch surface hopping for molecular dynamics with transitions.},
  author={Clotilde Fermanian Kammerer and Caroline Lasser},
  journal={The Journal of chemical physics},
  volume={128 14},
A trajectory surface hopping algorithm is proposed, which stems from a mathematically rigorous analysis of propagation through conical intersections of potential energy surfaces. Since nonadiabatic transitions are only performed when a classical trajectory attains one of its local minimal surface gaps, the algorithm is called single switch surface hopping. Numerical experiments for a two mode Jahn-Teller system are presented, which illustrate the asymptotic justification of the method as well… 

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