Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters ...

• Main Authors: Palethorpe, Elise, Stocks, Ryan, Barca, Giuseppe M. J.
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: arXiv 2024
• Subjects: Computational Physics physics.comp-ph; Materials Science cond-mat.mtrl-sci; Chemical Physics physics.chem-ph; Quantum Physics quant-ph; FOS: Physical sciences; Hartree; Orca
• Online Access: https://dx.doi.org/10.48550/arxiv.2407.21445; https://arxiv.org/abs/2407.21445

This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved integral screening, exploitation of sparsity and symmetry,...