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Ab initio Methods for the Study of Molecular Systems for Nanometer Technology: Toward the First‐Principles Design of Molecular Computers

ABSTRACT: A top‐priority objective in the area of nanoelectronics is the design of logical circuits using single molecules so that the feature size of present computers can be dramatically reduced by several orders of magnitude, thus allowing an enormous increase in speed and leading us toward the design of a molecular CPU. Achieving this goal clearly requires a good understanding of the factors that determine single interactions between unitary molecules, as well as the means to predict these interactions for proposed target molecules prior to undertaking what are often lengthy and costly synthetic efforts. The use of ab initio techniques will help us to learn how structural, electronic and external factors influence the communication between molecules, and to develop computational approaches that will allow us to quantitatively predict the characteristics of molecular scale electronics device architectures.