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An impulse integrator for Langevin dynamics

✍ Scribed by SKEEL, ROBERT D.; IZAGUIRRE, JESÜS A.


Book ID
127206616
Publisher
Taylor and Francis Group
Year
2002
Tongue
English
Weight
538 KB
Volume
100
Category
Article
ISSN
0026-8976

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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