Issue No. 04 - July/August (2000 vol. 2)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.852388
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.
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.