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physics.comp-ph2024
Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
Elise Palethorpe, Ryan Stocks, Giuseppe M. J. Barca
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…
physics.comp-ph2024
Multi-GPU RI-HF Energies and Analytic Gradients Towards High Throughput Ab Initio Molecular Dynamics
Ryan Stocks, Elise Palethorpe, Giuseppe M. J. Barca
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graph…