Time-dependent versus static quantum transport simulations beyond linear response

Details Time-dependent versus static quantum transport simulations beyond linear response Time-dependent versus static quantum transport simulations beyond linear response

2011-01-04

arxiv.org/abs/1101.0722v1

Phys. Rev. B 83, 245448, (2011)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.83.245448

To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, 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 the results of fully self-consistent DFT-NEGF calculations even beyond linear response. In contrast, sizable differences are found with respect to an equilibrium, non-self-consistent treatment which are related here to differences in the Kohn-Sham and fully interacting susceptibility of the device region. Moreover, earlier analytical conjectures on the equivalence of static and time-dependent approaches in the low bias regime are confirmed with high numerical precision.

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