FIGURE 14.22 I-V and potential drop for an applied voltage of 1 V for the QPC asymmetrically connected to the gold contacts. The coupling to the right contact used is -0.21.

The same basic approach can be used in conjunction with a more elaborate Huckel Hamiltonian or even an ab initio Hamiltonian. But for these advanced treatments we refer the reader to References 27 and 28.

Some of these models are publicly available through the Purdue Simulation Hub ( and can be run without any need for installation. In addition to the models discussed here, there is a Huckel model which is an improved version of the earlier model made available in 1999. Further improvements may be needed to take into account the role of inelastic scattering or polaronic effects, especially in longer molecules such as DNA chains.

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