Repository: Freie Universität Berlin, Math Department

Single switch surface hopping for molecular dynamics with transitions

Fermanian Kammerer, C. and Lasser, C. (2008) Single switch surface hopping for molecular dynamics with transitions. J. Chem. Phys., 128 (14). p. 144102.


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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.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Quantum Mechanics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:902
Deposited By: Burkhard Schmidt
Deposited On:29 Apr 2010 07:56
Last Modified:03 Mar 2017 14:40

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