0 . 1 Report on the 12 th Nanoquanta Workshop on Electronic Excitations . Time - Dependent Density - Functional Theory : Advances and Prospects Aussois ( France ) 18 - 22

I will discuss several distinct reasons for why present DFT calculations of transport, which combine ground-state DFT and the Landauer formula, might be highly inaccurate. (1) Even within the standard approach, common approximate functionals do not include a derivative discontinuity or correct for self-interaction. This can both misalign levels and broaden resonance peaks when a molecule is weakly coupled to leads. (2) In the weak bias limit, one can use Kubo linear response theory to deduce the exact conductance. We find the Landauer formula misses XC field effects, which likely reduce the conductance. (3) For finite bias, several alternative schemes are being constructed that may or may not reduce to the Landauer formula (with XC corrections). All references can be found in the review: arXiv:cond-mat/0703591 (http://chem.ps.uci.edu/∼kieron/dft/)