An explicit and symplectic integrator fo
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Peter Nettesheim; Folkmar A. Bornemann; Burkhard Schmidt; Christof SchΓΌtte
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Article
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1996
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Elsevier Science
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English
β 545 KB
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 y