Quantum simulation of light-induced chemistry and electronic friction effects on metal surfaces

The objective of this project is to enable and perform quantum theoretical investigations of light-induced chemical reactions in industrially-relevant heterogeneous catalysis. Newly developed efficient quantum dynamics simulation methods and high-performance supercomputing infrastructure will be used to study the role of light-matter interaction and molecule-surface energy transport in facilitating and controlling chemical reactions at metal surfaces. The student will engage in fundamental computational method development work and simulation of light-driven chemical reaction dynamics. The thereby gained understanding will guide the development of novel light-assisted catalytic reactions with industrial relevance ranging from carbon dioxide capture to carbon-carbon coupling reactions.