Future optical data storage systems

The work described in this paper is an illustration of the potential to be derived from the availability of supercomputers for research in chemistry. The domain of application is the area of new materials which are expected to play a critical role in the future development of molecular electronic and optical devices for information storage and communication. Theoretical simulations of the type presented here lead to detailed understanding of the electronic structure and properties of these systems, information which at times is hard to extract from experimental data or from more approximate theoretical methods. It is clear that the methods of quantum chemistry have reached a point where they constitute tools of semi-quantitative accuracy and have predictive value. Further developments for quantitative accuracy are needed. They involve the application of methods describing electron correlation effects to large molecular systems. The need for supercomputer power to achieve this goal is even more acute. 

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