Evaluation of Two-Electron Repulsion Integrals Over Gaussian Basis Functions on SRC-6 Reconfigurable Computer

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Executive Summary

The authors demonstrate an implementation of the two-electron repulsion integrals code for the direct self-consistent field calculations on a reconfigurable computer. They analyze different strategies and optimization techniques necessary to port the code to SRC-6 reconfigurable computer and provide performance results for models using relatively uncontracted and highly contracted basis sets. The implementation achieves an order of magnitude performance improvement over the conventional microprocessor system when using highly contracted basis sets and only a factor of 2 performance improvement for models that use relatively uncontracted basis sets.

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