Skip to Main content Skip to Navigation
Journal articles

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.
Document type :
Journal articles
Complete list of metadatas

https://hal-upec-upem.archives-ouvertes.fr/hal-00693072
Contributor : Admin Lama <>
Submitted on : Tuesday, May 1, 2012 - 7:56:08 PM
Last modification on : Thursday, March 19, 2020 - 12:26:02 PM

Links full text

Identifiers

Citation

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⟩

Share

Metrics

Record views

338