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Parallel methods and tools for predicting material properties

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5 Author(s)
Stathopoulos, A. ; Dept. of Comput. Sci., Coll. of William & Mary, Williamsburg, VA, USA ; Ogut, S. ; Saad, Y. ; Chelikowsky, J.
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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

Published in:

Computing in Science & Engineering  (Volume:2 ,  Issue: 4 )