Nonadiabatic dynamics at metal surfaces: independent electron surface hopping with phonon and electron thermostats.

Abstract

Independent Electron Surface Hopping (IESH) is a computational method for accounting for nonadiabatic electronic transitions in simulations of molecular motion at metal surfaces. IESH is applicable in cases of strong coupling where the electronic friction model is suspect, and has been demonstrated to accurately reproduce the results of detailed molecular… (More)

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