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An explicit and symplectic integrator for quantum-classical molecular dynamics

✍ Scribed by Peter Nettesheim; Folkmar A. Bornemann; Burkhard Schmidt; Christof Schütte

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 545 KB
Volume: 256
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00471-x

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✦ Synopsis

An explicit and symplectic integrator called PICKABACK for quantum-classical 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 ArHCI molecule. It is shown that the PICKABACK algorithm is more stable and accurate at no additional numerical effort.

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