Numerically exact, time-dependent study of correlated electron transport in model molecular junctions

TL;DR

This paper employs an advanced quantum dynamics method to study how electron-electron and electron-vibrational interactions affect current flow in molecular junctions, revealing their impact on transient and steady-state transport.

Contribution

It extends previous models by including both electron-electron and vibrational interactions using the multilayer multiconfiguration time-dependent Hartree method in second quantization.

Findings

Interactions significantly influence transient current behavior.

Electron-electron and vibrational couplings alter steady-state currents.

Physical mechanisms are linked to nonequilibrium electronic populations.

Abstract

The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work, we consider models which include both electron-electron and electronic-vibrational interaction. The results show the influence of the interactions on the transient and the stationary electrical current. The underlying physical mechanisms are analyzed in conjunction with the nonequilibrium electronic population of the molecular bridge.