Quantum transport through a molecular level: a scattering states numerical renormalisation group study

TL;DR

This paper employs the scattering states numerical renormalization group (SNRG) method to analyze quantum transport through a molecular level, revealing the effects of electron-phonon interactions and comparing results with other computational approaches.

Contribution

It introduces the application of SNRG to molecular quantum transport, demonstrating its accuracy and providing insights into electron-phonon effects and spectral functions under non-equilibrium conditions.

Findings

SNRG accurately reproduces current-voltage characteristics at small and intermediate voltages.

Electron-phonon coupling suppresses current, demonstrating Franck-Condon blockade.

Spectral functions evolve with temperature and voltage, showing particle-hole asymmetry effects.

Abstract

We use the scattering states numerical renormalization group (SNRG) approach to calculate the current $I(V)$ through a single molecular level coupled to a local molecular phonon. The suppression of $I$ for asymmetric junctions with increasing electron-phonon coupling, the hallmark of the Franck-Condon blockade, is discussed. We compare the SNRG currents with recently published data obtained by an iterative summation of path integrals approach (ISPI). Our results excellently agree with the ISPI currents for small and intermediate voltages. In the linear response regime $I(V)$ approaches the current calculated from the equilibrium spectral function. We also present the temperature and voltage evolution of the non-equilibrium spectral functions for a particle-hole asymmetric junction with symmetric coupling to the lead.