Transport in state space: voltage-dependent conductance calculations of benzene-1,4-dithiol.
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.
Yeganeh
Sina
S
Department of Chemistry & Center for Nanofabrication and Molecular Self Assembly, Northwestern University, Evanston, Illinois 60208-3113, USA. s-yeganeh@northwestern.edu
Ratner
Mark A
MA
Galperin
Michael
M
Nitzan
Abraham
A