First-principles modeling of molecular I-Vs and calibration to experiments

In this paper the authors present a rigorous yet computationally efficient method to analyze capacitance-voltage (C-V) and current-voltage (I-V) characteristics of molecules and molecular wires well-connected to contact(s). This regime of transport where the coupling to electrodes is comparable to or greater than the single-electron charging U, is the well-known self-consistent field regime.