Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions

Abstract

We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's functions formulation suitable for first-principles treatments of realistic junctions. The method is benchmarked against simulations via real-time Kadanoff-Baym equations, finding an excellent agreement. Results on a paradigmatic model of molecular motor show that correlations can change dramatically the physical scenario by, e.g. introducing a sizable damping in the self-sustained van der Pol oscillations.

7 pages , 3 figs + Suppl. Information

References in corpus (16)

• Molecular Transport Junctions: Vibrational Effects
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Inelastic scattering and local heating in atomic gold wires
• Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
• Many Body Effects on the Transport Properties of Single-Molecule Devices
• Scattering theory of current-induced forces in mesoscopic systems
• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Bistability signatures in nonequilibrium charge transport through molecular quantum dots
• Laser-like vibrational instability in rectifying molecular conductors
• Non-linear response of molecular junctions: The polaron model revisited
• Semi-classical dynamics of nano-electromechanical systems
• Current-induced forces and hot-spots in biased nano-junctions
• Laser-like Instabilities in Quantum Nano-electromechanical Systems
• The universality of electronic friction II: Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium
• Transport through correlated systems with density functional theory
• Real-time diagrammatic approach to current-induced forces: Application to quantum-dot based nanomotors

Cited by in corpus (25)

• Green's function methods for single molecule junctions
• Comparing the generalized Kadanoff-Baym ansatz with the full Kadanoff-Baym equations for an excitonic insulator out of equilibrium
• Current-induced forces for nonadiabatic molecular dynamics
• Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei
• Spintronics meets nonadiabatic molecular dynamics: Geometric spin torque and damping on noncollinear classical magnetism due to electronic open quantum system
• Current-induced atomic motion, structural instabilities, and negative temperatures on molecule-electrode interfaces in electronic junctions
• Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations
• Thermodynamics and steady state of quantum motors and pumps far from equilibrium
• Initial correlated states for the Generalized Kadanoff--Baym Ansatz without adiabatic switching-on of interactions in closed systems
• Electronic friction in interacting systems
• Timescale separation solution of Kadanoff-Baym equations for quantum transport in time-dependent fields
• Steering Magnetic Skyrmions with Nonequilibrium Green's Functions
• Non-Adiabatic Effects of Nuclear Motion in Quantum Transport of Electrons: A Self-Consistent Keldysh-Langevin Study
• Quantum interference and the time-dependent radiation of nanojunctions
• Emergence of negative viscosities and colored noise under current-driven Ehrenfest molecular dynamics
• Role of coherence in quantum-dot-based nanomachines within the Coulomb blockade regime
• Efficient computation of the second-Born self-energy using tensor-contraction operations
• Löwdin's symmetry dilemma within Green functions theory for the one-dimensional Hubbard model
• Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: an ab-initio perspective
• Current-induced forces in single-resonance systems
• Interacting electrons in a flat-band system within the Generalized Kadanoff-Baym Ansatz
• Quantum transport phenomena induced by time-dependent fields
• Thermoelectric energy conversion in molecular junctions out of equilibrium
• A semiclassical nonequilibrium Green's Function approach to electron transport in systems exhibiting electron-phonon couplings
• Microscopic theory of current-induced skyrmion transport and its application in disordered spin textures