Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?

C. Sanchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield and T. Todorov

A dynamical method for simulating steady-state conduction in atomic and molecular wires is presented which is both computationally and conceptually simple. The method is tested by calculating the current-voltage spectrum of a simple diatomic molecular junction, for which the static Landauer approach produces multiple steady-state solutions. The dynamical method quantitatively reproduces the static results and provides information on the stability of the different solutions.