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TT: Fachverband Tiefe Temperaturen

TT 69: Nonequilibrium Quantum Systems II (joint session TT/DY)

TT 69.6: Talk

Thursday, March 21, 2024, 10:45–11:00, H 3025

A Mixed Quantum-Classical Approach to Nonequilibrium Charge Transport in Strongly Interacting Molecular Junctions — •Samuel Rudge, Christoph Kaspar, and Michael Thoss — University Freiburg, Freiburg im Breisgau, Deutschland

Electronic friction and Langevin dynamics (EF-LD) is a popular mixed quantum-classical approach to modeling the dynamics of molecules near metal surfaces [1]. We have recently shown that, using the numerically exact hierarchical equations of motion (HEOM) transport method, one can calculate the electronic friction of systems containing electron-electron correlations or high-frequency quantum vibrational modes [2].

In this contribution, we use, for the first time, the combined EF-LD and HEOM approach to explore nonequilibrium charge transport in molecular junctions containing strong interactions. The analysis is performed for a broad parameter regime and uncovers interesting transport behavior arising from the strong interactions. The method opens the door for the analysis of realistic multimode molecular models containing anharmonic vibrational modes and nonlinear electronic-vibrational interactions, which fully quantum methods currently struggle to treat [3].

[1] J. T. Lü et al., Prog. Surf. Sci. 94 (2019) 21

[2] S. L. Rudge et al., Phys. Rev. B 107, (2023) 115416

[3] C. Schinabeck et al., Phys. Rev. B 97(2018) 235429

Keywords: Electronic Friction; Mixed Quantum-Classical Dynamics; HEOM; Nonequilibrium Transport; Vibrationally-Coupled Charge Transport