Improving the Performance of Tensor Matrix Vector Multiplication in Quantum Chemistry Codes.
Description:
Cumulative reaction probability (CRP) calculations provide a viable computational approach to estimate reaction rate coefficients. However, in order to give meaningful results these calculations should be done in many dimensions (ten to fifteen). This makes CRP codes memory intensive. For this reason, these codes use iterative methods to solve the linear systems, where a good fraction of the execution time is spent on matrix-vector multiplication. In this paper, we discuss the tensor product fo…
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Date:
May 8, 2008
Creator:
Gropp, W. D.; Kaushik, D. K.; Minkoff, M. & Smith, B. F.
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Partner:
UNT Libraries Government Documents Department