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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Official URL: http://dx.doi.org/10.1063/1.2888549
Abstract
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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