title: Transport in state space: voltage-dependent conductance calculations of benzene-1,4-dithiol.
abstract: We implement a method to study transport in a basis of many-body molecular states using the nonequilibrium Hubbard Green's function technique. A well-studied system, a junction consisting of benzene-dithiol on gold, is the focus of our consideration. Electronic structure calculations are carried out at the Hartree-Fock (HF), density functional theory (DFT), and coupled-cluster singles and doubles (CCSD) levels, and multiple molecular states are included in the transport calculation. The conductance calculation yields new information about the transport mechanism in BDT junctions.
authors.affiliation: Department of Chemistry & Center for Nanofabrication and Molecular Self Assembly, Northwestern University, Evanston, Illinois 60208-3113, USA. s-yeganeh@northwestern.edu
authors.forename: Sina
authors.initials: S
authors.lastname: Yeganeh
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
authors.forename: Michael
authors.initials: M
authors.lastname: Galperin
authors.forename: Abraham
authors.initials: A
authors.lastname: Nitzan