Repository: Freie Universität Berlin, Math Department

Single switch surface hopping for a model of pyrazine

Lasser, C. and Swart, T. (2008) Single switch surface hopping for a model of pyrazine. J. Chem.Phys., 129 (03). 034302.


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The single switch trajectory surface hopping algorithm is tested for numerical simulations of a two-state three-mode model for the internal conversion of pyrazine through a conical intersection of potential energy surfaces. The algorithm is compared to two other surface hopping approaches, namely, Tully’s method of the fewest switches [J. Chem. Phys. 93, 1061 (1990)] and the method by Voronin et al. [J. Phys. Chem. A 102, 6057 (1998)] . The single switch algorithm achieves the most accurate results. Replacing its deterministic nonadiabatic branching condition by a probabilistic accept-reject criterion, one obtains the method of Voronin et al. without momentum adjustment. This probabilistic version of the single switch approach outperforms the considered algorithms in terms of accuracy, memory requirement, and runtime.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Quantum Mechanics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:901
Deposited By: Burkhard Schmidt
Deposited On:29 Apr 2010 07:50
Last Modified:03 Mar 2017 14:40

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