An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices

Molecular electronics can be developed if we are able to program a random arrangement of molecules or a field-programmable molecular random array. The ansatz that small molecules can be programmed needs to be demonstrated; this means characterizing the smallest molecular system with programmable features. We demonstrate that even two molecules in a series conformation can have multivalued responses and, thus, is able to be programmed; we also indicate how to extend this programmability to other molecular circuit conformations. Current programs for the calculation of current-voltage characteristics of electronic circuits, needed for such demonstrations, are only capable of predicting single-valued characteristics. We present results from our ab initio procedures that couple the molecular approaches with a practical analysis of molecular circuits having strong nonlinearities.