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Independent particle descriptions of tunneling using the many-body quantum transport approach

Giorgos Fagas, Paul Delaney, and James C. Greer
Phys. Rev. B 73, 241314(R) – Published 26 June 2006

Abstract

Currents across thin insulators are commonly taken as single electrons moving across classically forbidden regions; this independent particle picture is well-known to describe most tunneling phenomena. Examining quantum transport from a different perspective, i.e., by explicit treatment of electron-electron interactions, we evaluate different single particle approximations with specific application to tunneling in metal-molecule-metal junctions. We find maximizing the overlap of a Slater determinant composed of single-particle states to the many-body current-carrying state is more important than energy minimization for defining single-particle approximations in a system with open boundary conditions. Thus the most suitable single particle effective potential is not one commonly in use by electronic structure methods, such as the Hartree-Fock or Kohn-Sham approximations.

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  • Received 24 May 2006

DOI:https://doi.org/10.1103/PhysRevB.73.241314

©2006 American Physical Society

Authors & Affiliations

Giorgos Fagas

  • Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland

Paul Delaney

  • School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, Northern Ireland

James C. Greer

  • Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland

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Issue

Vol. 73, Iss. 24 — 15 June 2006

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