Nettesheim, P. and Bornemann, F. A. and Schmidt, B. and Schütte, Ch. (1996) An Explicit and Symplectic Integrator for QuantumClassical Molecular Dynamics. Chem. Phys. Lett., 256 (6). pp. 581588.

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Official URL: http://dx.doi.org/10.1016/00092614(96)00471X
Abstract
An explicit and symplectic integrator called PICKABACK for quantumclassical molecular dynamics is presented. The integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which is split by the Strang splitting yielding the symplectic discretization PICKABACK. Finally the new method is compared with a widely used hybrid method in two examples: a collinear collision of a particle with a quantum oscillator and, additionally, a photodissociation process of an ArHCl molecule. It is shown that the PICKABACK algorithm is more stable and accurate at no additional numerical effort.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  101 
Deposited By:  Admin Administrator 
Deposited On:  03 Jan 2009 20:20 
Last Modified:  03 Mar 2017 14:39 
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