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physics.chem-ph2024
Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
Riley J. Preston, Yaling Ke, Samuel L. Rudge +4
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We prese…
physics.chem-ph2024
Nonadiabatic Dynamics of Molecules Interacting with Metal Surfaces: Extending the Hierarchical Equations of Motion and Langevin Dynamics Approach to Position-Dependent Metal-Molecule Couplings
Martin Mäck, Samuel L. Rudge, Michael Thoss
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it c…