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 language | English |
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Article number | 241314 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 73 |
Issue number | 24 |
DOIs | |
Publication status | Published - 2006 |
Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics