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Quantum-classical molecular dynamics and its computer implementation

✍ Scribed by P. Bała; P. Grochowski; B. Lesyng; J.A. Mccammon

Book ID
103509249
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
561 KB
Volume
19
Category
Article
ISSN
0097-8485

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📜 SIMILAR VOLUMES

An explicit and symplectic integrator fo
An explicit and symplectic integrator for quantum-classical molecular dynamics
✍ Peter Nettesheim; Folkmar A. Bornemann; Burkhard Schmidt; Christof Schütte 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 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

Extended Hellmann-Feynman theorem for no
Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations
✍ P. Bala; B. Lesyng; J.A. McCammon 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 645 KB

An extended Hellmann-Feynman theorem for non-stationary states is presented. For systems in which some particles are described quantum-mechanically and others classically, the extended theorem allows one to determine more precisely the forces exerted by quantum particles on classical particles. The