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To explore whether the density-functional theory non-equilibrium Green'sfunction formalism (DFT-NEGF) provides a rigorous framework for quantumtransport, we carried out time-dependent density functional theory (TDDFT)calculations of the transient current through two realistic molecular devices,a carbon chain and a benzenediol molecule inbetween two aluminum electrodes.The TDDFT simulations for the steady state current exactly reproduce theresults of fully self-consistent DFT-NEGF calculations even beyond linearresponse. In contrast, sizable differences are found with respect to anequilibrium, non-self-consistent treatment which are related here todifferences in the Kohn-Sham and fully interacting susceptibility of the deviceregion. Moreover, earlier analytical conjectures on the equivalence of staticand time-dependent approaches in the low bias regime are confirmed with highnumerical precision.

Time-dependent versus static quantum transport simulations beyond linear response