On the Use of a Dual Mean Field Approach for DFT+NEGF Electronic Transport Modelling

This thesis focuses on electronic transport modelling in molecular junctions. The most common technique for modelling electron transport is the combination of Density Functional Theory (DFT) and Non-Equilibrium Green's Function's (NEGF). Conventional DFT+NEGF methods are, however, invalid for correctly modelling junctions under a bias voltage. ...