TCBG Seminar

Molecular Dynamics Simulations in Systems with Quantum and Classical Degrees of Freedom

Professor Dr. Juergen A.W. Brickmann
Technical University Darmstadt
Darmstadt, Germany

Thursday, September 12, 1996
2:00 pm (CT)
3269 Beckman Institute


Systems are treated wherin a small number of degrees of freedom (1,2,..) essentially follow quantum dynamical equations of motion while the majority can be treated classically. Two different approaches are presented. In the first the quantum motion is treated within a Monte Carlo type procedure (application: proton motion in water) while in the second a wave packet formalism is applied for the quantum propagation. A time reversible multi time step quantum-classical propagation scheme within the time dependent self-consistent field approximation is presented. The equations of motion are obtained by transforming the time dependent Schroedinger equation into a Hamilton-Jacobi type formalism (application: photodissociation/recombination dynamics of iodine molecules in argon matrix).

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.

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