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Updated: Dec 17, 2025

Tuning a Parallel Segmented Flow Column and Enabling Multiplexed Detection
Published on: December 15, 2015
Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures
B Scott Fales1,2, Ethan R Curtis1,2, K Grace Johnson1,2
1Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.
Abstract:
We develop a new implementation of coupled-cluster singles and doubles (CCSD) optimized for the most recent graphical processing unit (GPU) hardware. We find that a single node with 8 NVIDIA V100 GPUs is capable of performing CCSD computations on roughly 100 atoms and 1300 basis functions in less than 1 day. Comparisons against massively parallel implementations of CCSD suggest that more than 64 CPU-based nodes (each with 16 cores) are required to match this performance.
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