Single switch surface hopping for molecular dynamics with transitions.
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 as its good performance in the physically relevant parameter range.
Fermanian Kammerer
Clotilde
C
Laboratoire d'Analyse et de Mathématiques Appliquées, UMR 8050, Université Paris Est, 94010 Créteil, France. clotilde.fermanian@univ-paris12.fr
Lasser
Caroline
C
D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D013499:Surface Properties
D001704:Biopolymers