title: Application of a semiclassical model for the second-quantized many-electron Hamiltonian to nonequilibrium quantum transport: the resonant level model.
abstract: A semiclassical approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is mapped onto a classical model that preserves the fermionic character of electrons. The resulting classical electronic Hamiltonian allows for real-time molecular dynamics simulations of the many-body problem from an uncorrelated initial state to the steady state. Comparisons with exact results generated for the resonant level model reveal that a semiclassical treatment of transport provides a quantitative description of the dynamics at all relevant timescales for a wide range of bias and gate potentials, and for different temperatures. The approach opens a door to treating nontrivial quantum transport problems that remain far from the reach of fully quantum methodologies.
authors.affiliation: Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720-1460, USA.
authors.forename: David W H
authors.initials: DW
authors.lastname: Swenson
authors.forename: Tal
authors.initials: T
authors.lastname: Levy
authors.forename: Guy
authors.initials: G
authors.lastname: Cohen
authors.forename: Eran
authors.initials: E
authors.lastname: Rabani
authors.forename: William H
authors.initials: WH
authors.lastname: Miller