Rapid molecular conductance calculations using transfer matrix method

Landauer-based approaches to conductance calculations have met some difficulty regarding the description of the molecule-electrode interface resulting in considerable difference in comparison to experimental data. By using a fast, self-consistent, iterative transfer matrix algorithm, interface characteristics such as coupling strength and relative site energy can be varied over a wide range. We apply this method to examine recent experiments on polyanilines. By means of the above approach, the interface in the model can be calibrated to experimental and theoretical results. Through the simulation of two, three, and four ring aniline chains, we can characterize the gold–nitrogen bond. From that point, the model is ready for implementation of self-consistency and more complicated systems.