Electron transport in nanostructures is calculated and compared using a time-independent and a time-dependent first-principles framework. The time-independent approach uses the nonequilibrium Green’s-function technique to calculate the current, while the time-dependent method extracts the current from the time propagated wave function. The approaches have been tested using gold-benzene-dithiolate-gold and gold-bipyridine-gold molecular junctions. The reasons for the differences in the current-voltage curves predicted by the two methods are discussed.

• Received 30 November 2010

DOI:https://doi.org/10.1103/PhysRevB.83.195130