title: Are Kohn-Sham conductances accurate?
abstract: We use Fermi-liquid relations to address the accuracy of conductances calculated from the single-particle states of exact Kohn-Sham (KS) density functional theory. We demonstrate a systematic failure of this procedure for the calculation of the conductance, and show how it originates from the lack of renormalization in the KS spectral function. In certain limits this failure can lead to a large overestimation of the true conductance. We also show, however, that the KS conductances can be accurate for single-channel molecular junctions and systems where direct Coulomb interactions are strongly dominant.
authors.affiliation: CEA-UJF, Institute for Nanosciences and Cryogenics, SP2M/L_Sim, 38054, Grenoble, Cedex 9, France.
authors.forename: H
authors.initials: H
authors.lastname: Mera
authors.forename: Y M
authors.initials: YM
authors.lastname: Niquet