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ABSTRACT
The authors present a parallel implementation of an electronic-structure application on the Cray T3D and T3E. This implementation has enabled the authors to perform some breakthrough calculations-for example, predicting the optical properties of systems on the order of 1,000 atoms from first principles.
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CITATION

A. Stathopoulos, S. Ögüt, J. Chelikowsky, H. Kim and Y. Saad, "Parallel Methods and Tools for Predicting Material Properties," in Computing in Science & Engineering, vol. 2, no. , pp. 19-32, 2000.
doi:10.1109/5992.852388
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