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.