Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 37: Electronic structure theory I

O 37.5: Talk

Tuesday, March 10, 2026, 12:00–12:15, TRE/PHYS

Massively parallel and GPU-accelerated evaluation of three-center integrals for numerical atomic orbitals (NAOs) — •Moritz Leucke, Antonio F. Delesma, and Dorothea Golze — Julius-Maximilians-Universität Würzburg, Germany

Four-center electron repulsion integrals appear in many electronic structure methods, such as many-body perturbation methods like the Random-Phase-Approximation or GW and others. To reduce their computational cost, the resolution-of-the-identity (RI) approximation is commonly employed. RI refactors the four-center integrals into three- and two-center integrals, among which the three-center integrals remain a computational bottleneck, particularly when using NAOs.

We present a global RI scheme combined with a local metric (attenuated Coulomb) within an all-electron NAO framework, treating molecules and solids on equal footing. Central to the approach is a novel GPU-accelerated algorithm for computing 3-center integrals that relies on domain decomposition to improve load balancing and strong scaling.

We demonstrate that our RI implementation achieves linear scaling with system size and maintains meV-level accuracy for GW energies. Performance benchmarks show scalability across thousands of CPU cores and substantial speedups with GPU support.

[1] Delesma et al., NIC Symposium Proceedings, 52(2025), 113-123.

Keywords: Resolution-of-the-identity; DFT; GW; GPU; low-scaling algorithms