Mathematical and Computational Methods in Quantum Chemistry

A Mixed Quantum-Classical View of Surface Hopping

Joseph Subotnik

University of Pennsylvania


I will discuss our recent work on how one can connect the Tully model of surface hopping for photochemistry with the Quantum Classical Liouville Equation. I will show the connection can be made, and under what approximations. I will show a few results to convince the audience. Finally, time permitting, I will discuss the concept of surface hopping near a metal surface and draw connections to the molecular case.