An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics
Please always quote using this URN: urn:nbn:de:0297-zib-2062
- This paper presents an explicit and symplectic integrator called PICKABACK for quantum-classical molecular dynamics. This 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 then is split using the Strang splitting yielding the symplectic discretization PICHABACK. Finally the new method is compared with a hybrid method in application to two examples: a collinear collision with a quantum oscillator and additionally a photodissociation process of a collinear ArHCI-molecule.
Download full text files
Additional Services
| Author: | Peter Nettesheim |
|---|---|
| Document Type: | ZIB-Report |
| Date of first Publication: | 1995/12/10 |
| Series (Serial Number): | ZIB-Report (SC-95-40) |
| ZIB-Reportnumber: | SC-95-40 |
| Published in: | Appeared in: Chem. Phys. Lett. 256 (6), 1996, pp. 581-588 |
