Electron Propagator Calculations on Molecular Wires.

Several molecular wires are studied by an \textit{electron propagator }method using a non-self-consistent formalism for the calculation of Keldysh functions. This approach is based on diagrammatic approximations for describing electron correlation in a bridge molecule that have been successful in the \textit{ab initio} determination of electron binding energies. In this work, we compute nonequilibrium Keldysh functions in order to find the dependence of current on applied voltage for particular molecular wires. Quantum chemical calculations are performed for several molecular bridges and require additional computational method development of established electron propagator techniques. The extended molecule approach is adopted. Results are compared with experimental data and other quantum chemical approaches, especially those based on density functional theory.