Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions

Abstract

We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with interaction crossing at the left and right contacts, by using a non-equilibrium Green's functions (NEGF) technique. The total current at one interface (the left one for example) is made of several terms which can be regrouped into two sets. The first set corresponds to a very generalised Landauer-like current formula with physical quantities defined only in the interacting central region and with renormalised lead self-energies. The second set characterises inelastic scattering events occurring in the left lead. We show how this term can be negligible or even vanish due to the pseudo-equilibrium statistical properties of the lead in the thermodynamic limit. The expressions for the different Green's functions needed for practical calculations of the current are also provided. We determine the constraints imposed by the physical condition of current conservation. The corresponding equation imposed on the different self-energy quantities arising from the current conservation is derived. We discuss in detail its physical interpretation and its relation with previously derived expressions. Finally several important key features are discussed in relation to the implementation of our formalism for calculations of quantum transport in realistic systems.

References in corpus (8)

• Inelastic scattering and local heating in atomic gold wires
• Density functional calculations of nanoscale conductance
• Vibration-induced correction to the current through a single molecule
• Conserving Approximations in Time-Dependent Density Functional Theory
• Incompleteness of the Landauer Formula for Electronic Transport
• Transport through a molecular quantum dot in the polaron crossover regime
• Initial correlations in nonequilibrium Falicov-Kimball model
• Time-dependent embedding

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