Check out our contribution: F. A. Delesma, M. Leucke, R. L. Panadés-Barrueta, D. Golze, “GPU Acceleration of Three-Center Coulomb Integral Evaluation with Numeric Atom-Centered Orbitals”, NIC Symposium 2025 Proceedings, Vol. 52, p. 113-123
In this proceedings contribution, we tackle a key performance bottleneck in electronic structure calculations: the evaluation of three-center Coulomb integrals (3c-CIs) when using numeric atom-centered orbitals (NAOs). These integrals are central to Hartree-Fock and correlated methods based on the resolution-of-the-identity approximation but often become a computational hurdle—especially in large-scale simulations.
To address this, we present and benchmark a GPU-accelerated implementation of the 3c-CI evaluation. Our results show that for medium-sized basis sets, we achieve a 2x speedup over CPU-only approaches, while for larger basis sets, the gains can reach 4x to 6x. This paves the way for significantly faster ab-initio simulations using NAOs.