| Title: | Independent particle descriptions of tunneling using the many-body quantum transport approach
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| Authors: | G. Fagas, P. Delaney and J. C. Greer, 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. |
| ICHEC Project: | Monte Carlo Configuration Generation for Electronic Structure Computations |
| Publication: | Physical Review B, Vol. 73, 241314(R) (2006) |
| URL: | http://link.aps.org/doi/10.1103/PhysRevB.73.241314 |
| Status: | Published |
