February 10, 2003
Non-Adiabatic Quantum Dynamics & De-coherence
The adiabatic assumption that the quantum dynamics of a system of electrons
and nuclei (or light and heavy particles) can be solved separately is a key
approximation in most theories and computational methods of many body quantum
dynamics. When this Born-Oppenheimer approximation breaks down, as is the
case for many electron and proton transfer processes in chemistry and biology,
de-coherence takes place which can have profound consequences for a systems
behaviour. In this Hard Times seminar I will talk about the approach we are
taking to this problem, which we intend to integrate with with our work on
Green s function theory ab-initio methods for computing excited state properties.
 R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999).
 D. Mac Kernan, G. Ciccotti and R. Kapral, J. Chem. Phys. 116, 2346
 D. Mac Kernan, R. Kapral, J. Physics: Condensed Matter 14 , 9069