Current-induced forces for nonadiabatic molecular dynamics

Abstract

We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion, accounts for electronic non-Markov character of the friction tensor, and opens way to treatments beyond strictly adiabatic approximation. We show connection of the expression with previous studies, and discuss effective ways to evaluate the friction tensor.

arXiv comment6 pages, 3 figures

References in corpus (14)

• Scattering theory of current-induced forces in mesoscopic systems
• Current-induced forces in mesoscopic systems: a scattering matrix approach
• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
• Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions
• Adiabatic quantum motors
• Scattering theory of adiabatic reaction forces due to out-of-equilibrium quantum environments
• Current-induced forces and hot-spots in biased nano-junctions
• Photonics and Spectroscopy in Nanojunctions: A Theoretical Insight
• Nuclear dynamics at molecule-metal interfaces: A pseudoparticle perspective
• Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions
• Towards Noise Simulation in Interacting Nonequilibrium Systems Strongly Coupled to Baths
• Nonequilibrium diagrammatic technique for Hubbard Green functions
• Non-adiabatic dynamics of electrons and atoms under non-equilibrium conditions

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