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Single switch surface hopping for molecular dynamics with transitions

Abstract : A trajectory surface hopping algorithm is proposed, which sterns 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 as its good performance in the physically relevant parameter range. (c) 2008 American Institute of Physics.
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Clotilde Fermanian Kammerer, Caroline Lasser. Single switch surface hopping for molecular dynamics with transitions. Journal of Chemical Physics, American Institute of Physics, 2008, 128 (14), ⟨10.1063/1.2888549⟩. ⟨hal-00693072⟩



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