Non-Adiabatic Quantum Dynamics & De-coherence

Donal MacKernan

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.