Non-equilibrium quantum transport in fully interacting single-molecule nanojunctions

Abstract

Using non-equilibrium Green's functions, we derive a formula for the electron current through a lead-molecule-lead nanojunction where the interactions are not restricted to the central region, but are spread throughout the system, including the leads and the lead-molecule interfaces. The current expression consists of two sets of terms. The first set corresponds to a generalised Meir and Wingreen expression where the leads' self-energies are renormalised by the interactions crossing at the molecule-lead contacts. The second set corresponds to inelastic scattering events in the leads arising from any arbitrary interaction, including electron-electron and electron-phonon coupling, treated beyond mean-field approximations. Using different levels of approximation, we are able to recover well-known expressions for the current. We also analyse how practical calculations can be performed with our formalism by using the new concept of generalised embedding potentials.

Shorter version originally submitted to PRL (29 Sep 2011). This version accepted for publication in PRB

References in corpus (5)

• Inelastic scattering and local heating in atomic gold wires
• Density functional calculations of nanoscale conductance
• Incompleteness of the Landauer Formula for Electronic Transport
• Non-equilibrium inelastic electronic transport: Polarization effects and vertex corrections to the self-consistent Born approximation
• Initial correlations in nonequilibrium Falicov-Kimball model

Cited by in corpus (20)

• Time-dependent many-body treatment of electron-boson dynamics: application to plasmon-accompanied photoemission
• Comparing the generalized Kadanoff-Baym ansatz with the full Kadanoff-Baym equations for an excitonic insulator out of equilibrium
• Truncating the memory time in nonequilibrium DMFT calculations
• A many-body approach to transport in quantum systems: From the transient regime to the stationary state
• Spectral properties from Matsubara Green's function approach - application to molecules
• Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations
• Adiabatic Preparation of a Correlated Symmetry-Broken Initial State with the Generalized Kadanoff--Baym Ansatz
• Many-body localized molecular orbital approach to molecular transport
• Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems
• Quantum interference and the time-dependent radiation of nanojunctions
• Quantum coherence and its dephasing in the giant spin Hall effect and nonlocal voltage generated by magnetotransport through multiterminal graphene bars
• Time-resolved impurity-invisibility in graphene nanoribbons
• Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions
• Stroboscopic wave packet description of time-dependent currents through ring-shaped nanostructures
• Scattering matrix approach to interacting electron transport
• Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport
• Relation between dispersion lines and conductance of telescoped armchair double-wall nanotubes analyzed using perturbation formulas and first-principles calculations
• Reconciling Kubo and Keldysh Approaches to Fermi-Sea-Dependent Nonequilibrium Observables: Application to Spin Hall Current and Spin-Orbit Torque in Spintronics
• Non-equilibrium transport with self-consistent renormalised contacts for a single-molecule nanodevice with electron-vibron interaction
• Non-equilibrium renormalised contacts for transport in nanodevices with interaction: a quasi-particle approach