Critical analysis of a variational method used to describe molecular electron transport

Ioan Bâldea and Horst Köppel
Phys. Rev. B 80, 165301 – Published 1 October 2009; Erratum Phys. Rev. B 80, 209902 (2009)

Abstract

In a recent paper [I. Bâldea and H. Köppel, Phys. Rev. B 78, 115315 (2008)], we showed that a variational approach [P. Delaney and J. C. Greer, Phys. Rev. Lett. 93, 036805 (2004)] proposed to compute the electron transport through molecules, which is based on boundary constraints of the Wigner function, is unable to correctly describe the zero-bias conductance of the simplest uncorrelated and correlated systems. In the present paper, we extend our previous analysis of the linear response limit of that approach, by considering, instead of the Wigner function, general constraints. We demonstrate that, if, as usual in transport theories, the quasiparticle distributions in electrodes are constrained, this method yields the completely unphysical result that the zero-bias conductance vanishes. Therefore, we conclude that the variational approach itself is defective.

  • Figure
  • Received 30 March 2009

DOI:https://doi.org/10.1103/PhysRevB.80.165301

©2009 American Physical Society

Erratum

Authors & Affiliations

Ioan Bâldea* and Horst Köppel

  • Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany

  • *Also at National Institute for Lasers, Plasma, and Radiation Physics, ISS, POB MG-23, RO 077125 Bucharest, Romania; ioan.baldea@pci.uni-heidelberg.de

Comments & Replies

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 80, Iss. 16 — 15 October 2009

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×