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

Giorgos Fagas, Paul Delaney, James C. Greer

Research output: Journal PublicationArticlepeer-review

32 Citations (Scopus)

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.

Original languageEnglish
Article number241314
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number24
DOIs
Publication statusPublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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