Speaker
Description
Light-driven processes at surfaces and interfaces are governed by coupled electronic and atomic dynamics that strongly influence chemical reactivity under nonequilibrium conditions. Here, I investigate nonadiabatic energy transfer at surfaces, interfaces, and nanoclusters, with particular emphasis on how morphology and structural fluctuations affect reactivity. To access the relevant length and time scales, I develop and apply machine-learning interatomic potentials trained on first-principles data, enabling efficient simulations of structural dynamics and energy dissipation. These simulations are combined with mixed quantum-classical methods to describe nonadiabatic coupling between electronic excitations and nuclear motion beyond the Born-Oppenheimer approximation. This framework provides atomistic insight into excitation-induced energy transfer and allows for a systematic analysis of how light-induced structural changes in nanoclusters influence reaction pathways at surfaces and interfaces.