[HTML][HTML] Perspective: How to understand electronic friction

W Dou, JE Subotnik - The Journal of Chemical Physics, 2018 - pubs.aip.org
Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …

Time-linear quantum transport simulations with correlated nonequilibrium green's functions

R Tuovinen, Y Pavlyukh, E Perfetto, U Bajpai, BK Nikolić - Physical Review Letters, 2020 - APS
We analyze a quantum-classical hybrid system of steadily precessing around the fixed axis
slow classical localized magnetic moments (LMMs), forming a head-to-head domain wall …

[HTML][HTML] Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum–classical approach based on Langevin dynamics and the hierarchical …

SL Rudge, C Kaspar, RL Grether, S Wolf… - The Journal of …, 2024 - pubs.aip.org
A novel mixed quantum–classical approach to simulating nonadiabatic dynamics of
molecules at metal surfaces is presented. The method combines the numerically exact …

Current-induced forces in nanosystems: A hierarchical equations of motion approach

SL Rudge, Y Ke, M Thoss - Physical Review B, 2023 - APS
An approach to calculating current-induced forces in charge transport through nanosystems
is introduced. Starting from the fully quantum mechanical hierarchical equations of motion …

Nonadiabatic dynamics at metal surfaces: fewest switches surface hop** with electronic relaxation

Z **, JE Subotnik - Journal of Chemical Theory and Computation, 2021 - ACS Publications
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal
surfaces. The charge-transfer character of such dynamics is exploited to construct an …

[HTML][HTML] Energy transfer and thermoelectricity in molecular junctions in non-equilibrated solvents

H Kirchberg, A Nitzan - The Journal of Chemical Physics, 2022 - pubs.aip.org
We consider a molecular junction immersed in a solvent where the electron transfer is
dominated by Marcus-type steps. However, the successive nature of the charge transfer …