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We employ Non-equilibrium Green's functions (NEGF) to describe the real-timedynamics of an adsorbate-surface model system exposed to ultrafast laserpulses. For a finite number of electronic orbitals, the system is solvedexactly and within different levels of approximation. Specifically i) the fullexact quantum mechanical solution for electron and nuclear degrees of freedomis used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, withthe electron dynamics still treated exactly. Then, using the EA, electroniccorrelations are treated with NEGF within iii) 2nd Born and with iv) a recentlyintroduced hybrid scheme, which mixes 2nd Born self-energies withnon-perturbative, local exchange-correlation potentials of Density FunctionalTheory (DFT). Finally, the effect of a semi-infinite substrate is considered:we observe that a macroscopic number of de-excitation channels can hinderdesorption. While very preliminary in character and based on a simple andrather specific model system, our results clearly illustrate the largepotential of NEGF to investigate atomic desorption, and more generally, the nonequilibrium dynamics of material surfaces subject to ultrafast laser fields.

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system