Self-energy Matrices Research Articles

Unified description of molecular conduction: From molecules to metallic wires

We describe a rigorous and yet computationally simple way of calculating conductance properties of molecular conductors, using self-energy matrices to partition the overall structure into a molecular device and contacts. The standard methods of quantum chemistry are combined self-consistently with a nonequilibrium Green's function formalism to describe transport in an open system under bias. We employ our method to demonstrate the transition between two limiting cases of molecular conduction: metallic conduction in a gold nanowire and resonant conduction in a phenyl dithiol molecule.

Polology of mixed multiplets with already broken symmetries

The mixing of broken multiplets caused by nondiagonal self-energy matrices is studied. The poles of the propagators after mixing are given by algebraic equations of up to sixth order in momentum squared. The results are very sensitive to the parametrization of the self-energy matrices.