This article describes a new approach for simulating nonadiabatic dynamics of molecules at metal surfaces, developed by a research team led by Prof. Jiang Bin. The method focuses on accurately capturing electron transfer-mediated dynamics, particularly for molecules like CO interacting with metal surfaces. The approach uses constrained density functional theory (CDFT), an embedded atom neural network (EANN), and independent electron surface hopping (IESH) to simulate energy transfer processes. The results closely match experimental data and offer new insights into vibrational energy transfer, aiding future advancements in catalysis, materials science, and nanotechnology.
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