Is Density Functional Theory adequate for quantum transport?
Density functional calculations for the electronic conductance of single molecules attached to leads are now common. I’ll examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, XC corrections to the current are missed by the standard methodology. Finally, I will compare and contrast several new methodologies that go beyond the present standard approach of applying the Landauer formula to ground-state DFT. \newline \newline {\em Self-interaction errors in density functional calculations of electronictransport}, C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. {\bf 95}, 146402 (2005) \newline {\em The Dramatic Role of the Exchange-Correlation Potential in ab initio Electron Transport Calculations}, S-H. Ke, H.U. Baranger, and W. Yang, cond-mat
