PhD student, start date: July 2018
Project title: Quantum Simulation of Light-Induced Chemistry and Electronic Friction Effects at Metal Surfaces
Electronic friction corrects the Born-Oppenheimer approximation by describing the scattering of moving atomic nuclei on electrons present in a continuity of electronic states. A molecule moving on a metallic surface is an example of this. My current work focuses on developing a memory-dependent molecular dynamics with electronic friction approach that can be combined with electronic structure theory to allow calculations on real systems and guide catalytic design under hot electron conditions. A proper computational description of hot electron conditions is a target due to the potential for high value reactions such as the reduction of CO2 using plasmonic catalysis.