4 papers · 1 filter
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…
Influence of Nonequilibrium Vibrational Dynamics on Spin Selectivity in Chiral Molecular Junctions
Rudolf Smorka, Samuel L. Rudge, Michael Thoss
We explore the role of molecular vibrations in the chirality-induced spin selectivity (CISS) effect in the context of charge transport through a molecular nanojunction. We employ a…
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…
Nonadiabatic Dynamics of Molecules Interacting with Metal Surfaces: A Quantum-Classical Approach Based on Langevin Dynamics and the Hierarchical Equations of Motion
Samuel L. Rudge, Christoph Kaspar, Robin L. Grether +3
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equ…