title: A time-dependent approach to electronic transmission in model molecular junctions.
abstract: We present a simple method to compute the transmission coefficient of a quantum system embedded between two conducting electrodes. Starting from the solution of the time-dependent Schrodinger equation, we demonstrate the relationship between the temporal evolution of the state vector, |ψ(t)>, initially localized on one electrode and the electronic transmission coefficient, T(E). We particularly emphasize the role of the oscillation frequency and the decay rate of |ψ(t)> in the line shape of T(E). This method is applied to the well-known problems of the single impurity, two-site systems and the benzene ring, where it agrees with well-accepted time-independent methods and gives new physical insight to the resonance and interference patterns widely observed in molecular junctions.
authors.affiliation: Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, United States. n-renaud@northwestern.edu
authors.forename: N
authors.initials: N
authors.lastname: Renaud
authors.forename: M A
authors.initials: MA
authors.lastname: Ratner
authors.forename: C
authors.initials: C
authors.lastname: Joachim