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O: Fachverband Oberflächenphysik

O 16: Surface Dynamics & Electron-Driven Processes

O 16.7: Talk

Monday, March 18, 2024, 16:30–16:45, MA 141

Electronic Friction of Interacting Systems Near Metal Surfaces — •Martin Mäck, Samuel Rudge, and Michael Thoss — Institute of Physics, University of Freiburg, Germany

Mixed quantum-classical methods are an efficient way of modeling the dynamics of molecules near metal surfaces, such as in molecular junctions or scattering problems. Since a full quantum mechanical description of the vibrational degrees of freedom is numerically expensive, semiclassical methods such as Langevin dynamics based on electronic friction can greatly reduce the computational cost.

Until now, however, a description based on electronic friction was either limited to noninteracting systems or position independent metal-molecule couplings. In this contribution, we further develop the hierarchical equations of motion (HEOM) approach to electronic friction [1] to systems with a position dependent molecule-metal coupling. We derive new expressions for the Markovian friction tensor. Moreover, we apply our approach to a system with strong intrasystem interactions. Here, we demonstrate the usefulness of our extended approach, since the HEOM remains numerical exact [2], even for interacting systems. Our extended approach could be useful for the semiclassical description of a wide variety of problems, such as desorption dynamics and quantum shuttles.
[1] S. L. Rudge, Y. Ke and M. Thoss, Physical Review B 107, 115416 (2023)
[2] C. Schinabeck, A. Erpenbeck, R. Härtle and M. Thoss,
     Physical Review B 94, 201407 (2016)

Keywords: Electronic friction; HEOM; Interacting system; Mixed quantum-classical dynamics