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O: Fachverband Oberflächenphysik
O 16: Surface Dynamics & Electron-Driven Processes
O 16.6: Vortrag
Montag, 18. März 2024, 16:15–16:30, MA 141
Nonadiabatic quantum dynamics of molecules scattering from metal surfaces — •Riley Preston1, Yaling Ke1, Samuel Rudge1, Reinhard Maurer2, and Michael Thoss1 — 1Institute of Physics, University of Freiburg, Germany — 2Department of Physics, University of Warwick, UK
A precise theoretical understanding of reactivity at metal surfaces has the possibility of providing valuable theoretical insights into the dynamical processes which emerge due to the coupling of a molecule to a surface, as well as the prospect of profound consequences to a range of applications. However, the modelling of molecular scattering off metal surfaces is a theoretical challenge, since a single scattering process will traverse regimes of both strong and weak coupling, while there is no guarantee of a time-scale separation between electronic and nuclear degrees of freedom, rendering perturbative approaches invalid [1].
We simulate the scattering of molecules off metal surfaces using the hierarchical equations of motion approach in the framework of a matrix product state formulation, which aids the computational efficiency [2]. The approach constitutes a numerically exact, quantum approach which includes all nonadiabatic and quantum nuclear effects. The method is applied to a system described by a Newns-Anderson Hamiltonian, from which we derive valuable insights about the behaviour of important observables such as the adsorption probability to the surface under different conditions.
[1] A. M. Wodtke, Chem. Soc. Rev. 45, 3641-3657 (2016).
[2] Y. Ke, R. Borrelli, M. Thoss, J. Chem. Phys. 156, 194102 (2022).
Keywords: molecule scattering; nonadiabatic dynamics; numerically exact; quantum simulation