Quantum Monte Carlo method for models of molecular nanodevices

2005/05/11 by Liliana Arrachea, M. J. Rozenberg, Marcelo J. Rozenberg · 4 citations
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #cond-mat.mes-hall #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.72.041301

5 pages, 4 figures

arxiv created 2005/05/11 · openalex publication_date 2005/07/05 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We introduce a quantum Monte Carlo technique to calculate exactly at finite temperatures the Green function of a fermionic quantum impurity coupled to a bosonic field. While the algorithm is general, we focus on the single impurity Anderson model coupled to a Holstein phonon as a schematic model for a molecular transistor. We compute the density of states at the impurity in a large range of parameters, to demonstrate the accuracy and efficiency of the method. We also obtain the conductance of the impurity model and analyze different regimes. The results show that even in the case when the effective attractive phonon interaction is larger than the Coulomb repulsion, a Kondo-like conductance behavior might be observed.

Citations

• Inelastic Electron Tunneling via Molecular Vibrations in Single-Molecule Transistors
• Many Body Effects on the Transport Properties of Single-Molecule Devices
• Landauer formula for the current through an interacting electron region

Cited by

• Interpolative approach for electron-electron and electron-phonon interactions: From the Kondo to the polaronic regime
• Electron-phonon correlation effects in molecular transistors
• Nonequilibrium charge-Kondo transport through negative-Umolecules
• Replicas of the Kondo peak due to electron-vibration interaction in molecular transport properties