Time dependent transport in nanostructures

Using the Lagrange-function representation [1] we present time-dependent density functional calculations of the transport properties of nanostructures. To avoid the complications related to the semiinfinite leads a complex absorbing potential (CAP) is added to the Hamiltonian [2,3]. This transformation leads to an effectively closed system which is computationally manageable. We will compare the results of the time dependent approach to those of time independent approaches for prototypical molecular devices such as benzene ring between gold electrodes and nanotubes.\\[4pt] [1] K. Varga, Z. Zhang, S.T. Pantelides, Phys. Rev. Lett. \textbf{93}, 176403 (2004).\\[0pt] [2] K. Varga, S.T. Pantelides, Phys. Rev. Lett. \textbf{98}, 076804 (2007).\\[0pt] [3] J. A. Driscoll, K. Varga, Phys. Rev. B.