1302.4362 (S. Kurth et al.)

Dynamical correction to Kohn-Sham conductances from static density
functional theory    [PDF]

S. Kurth, G. Stefanucci

For molecules weakly coupled to leads the {\em exact} Kohn-Sham (KS) conductance can be orders of magnitude larger than the true conductance due to the lack of {\em dynamical} exchange-correlation (xc) corrections. In this work we show how to incorporate dynamical effects in KS transport calculations. The only quantity needed is the {\em static} xc potential in the molecular junction. Our scheme provides a comprehensive description of Coulomb blockade without breaking the spin symmetry. This is explicitly demonstrated in single-wall nanotubes where the corrected conductance is in good agreement with experimental data whereas the KS conductance fails dramatically.

View original: http://arxiv.org/abs/1302.4362