We strongly condemn Russia's aggressive attack on Ukraine for which there is no rational justification. We stand firmly with the Ukrainian people.
Peter Nettesheim, Folkmar A. Bornemann, Burkhard Schmidt, and Christof Schütte
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 ArHCl molecule. It is shown that the PICKABACK algorithm is more stable and accurate at no additional numerical effort.
Chem. Phys. Lett. 256 (6), 581-588 (1996)
DOI:10.1016/0009-2614(96)00471-X