In this paper we present calculations of ballistic transport in molecular wires. The calculations are performed using an approximated version of the GW correction in the plasmon-pole framework, which is used to improve the starting Density Functional Theory energy spectrum of the molecule between metallic leads. We show that this correction reduces the error of the correlation part for the electron energy. Finally a model with complex bands is implemented in order to get the damping regime for long polymers.     «

In this paper we present calculations of ballistic transport in molecular wires. The calculations are performed using an approximated version of the GW correction in the plasmon-pole framework, which is used to improve the starting Density Functional Theory energy spectrum of the molecule between metallic leads. We show that this correction reduces the error of the correlation part for the electron energy. Finally a model with complex bands is implemented in order to get the damping regime for l...     »