Model of Electron Tunneling through Molecular Junction: Numerically Exact Solution and Performance of Approximation Methods

Conference paper

Model of Electron Tunneling through Molecular Junction: Numerically Exact Solution and Performance of Approximation Methods

Čížek, M.; Gráf, L.

In: AIP Conf. Proc., AIP Publishing LLC 978-0-7354-1184-5/$30.00, pp. 2492 (2013)

Abstract

We propose a model of the electron tunneling through a molecular junction, with torsional vibrational motion of the
molecule coupled to the electron. The quantum dynamics for this two dimensional model is solved numerically by expansion
of the wave-function in the Fourier series in the vibrational coordinate and the inversion of the system of equations resulting
from the integral Lippmann-Schwinger equation. The fast convergence of this spectral method is observed and essentially
exact solution is obtained. The resulting transmission functions are discussed in different regimes and the performance of
some common approximation techniques (frozen vibrations, Chase (adiabatic) approximation, method of the local complex
potential) is tested.

Institute authors

Čížek, Martin

Supported by

GACR 208/10/1281 — Vibrational and dissociation dynamics of molecular systems in electronic continuum

BibTeX

@inproceedings{UTF463,
  author        = {Čížek, M. and Gráf, L.},
  title         = {{Model of Electron Tunneling through Molecular Junction: Numerically Exact Solution and Performance of Approximation Methods}},
  booktitle     = {AIP Conf. Proc.},
  publisher     = {AIP Publishing LLC 978-0-7354-1184-5/\$30.00},
  volume        = {1558},
  pages         = {2492},
  year          = {2013},
  doi           = {10.1063/1.4826046},
}