Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 47: Poster Electron-driven Processes

O 47.1: Poster

Tuesday, March 18, 2025, 18:00–20:00, P2

Non-equilibrium electron distribution effects in ultrafast light-driven desorption dynamics — •Matthew Larkin, Henry Snowden, and Reinhard J. Maurer — University of Warwick, Coventry, UK

At metal surfaces, light excitation drives electronic states out of the (thermal) Fermi-Dirac distribution. The resulting non-equilibrium electronic distribution can induce coupled electron-nuclear dynamics that lead to ultrafast structural processes such as light-driven desorption of molecules. As non-equilibrium electron distributions in metals are short-lived, their role in the mechanics of light-driven surface dynamics remains insufficiently understood. In this work, we perform mixed quantum-classical dynamics simulations using a variant of the trajectory surface hopping method where electrons and nuclei are propagated simultaneously and electronic transitions between hundreds of electronic states can be captured. We describe light-generated non-thermal electron distributions as initial conditions to those dynamics. For simple 1D and 2D model systems of atomic and molecular desorption from metal surfaces, we study the role of non-thermal electrons by simulating light-driven desorption probabilities for comparable thermal and non-thermal electronic distributions and discuss the future applicability of this approach for high-dimensional dynamics.

Keywords: Ultrafast dynamics; Non-equilibrium distributions; Surface Hopping methods