2006/06/01 by Giorgos Fagas, Paul Delaney, James C. Greer · 2 citations
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.73.241314
published as Phys. Rev. B 73, 241314(R) (2006) · 4+ pages, 4 figures; accepted to Phys. Rev. B Rapid Communications
arxiv created 2006/06/01 · openalex publication_date 2006/06/26 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.