A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems

Abstract: Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate electronic friction in the two-dimensional Hubbard-Holstein model employing dynamical mean-field theory (DMFT), where the full density-matrix numerical renormalization group (FDM-NRG) serves as the impurity solver. Our results are benchmarked against mean-field theory (MFT). DMFT yields two distinct peaks in the electronic friction, arising from electron attachment/detachment resonances with the solid Fermi level, whereas MFT is unable to capture this Fermi resonance. We further examine the dynamics of electronic friction via EF-LD simulations. Our simulations uncover significant discrepancies mainly in the electronic population evolution predicted by MFT versus DMFT, indicating that MFT is inadequate for describing nonadiabatic dynamics in strongly correlated systems. Thanks to its flexibility and computational efficiency, the proposed DMFT-based approach can be readily extended to a broad range of applications.