G. Barca

activity

20162026

most citedThree- and four-electron integrals involving Gaussian geminals: fundamental integrals, upper bounds and recurrence relations

31 citations · 59 across the 8 of their papers we have counts for

collaborators

Showing 2024 · physics.comp-phShow all

2 papers · 2 filters

physics.comp-ph2024★ 1 cited

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★ 1 cited

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…

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

Multi-GPU RI-HF Energies and Analytic Gradients − Towards High Throughput Ab Initio Molecular Dynamics

Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics