3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
<|reference_start|>3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors: We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta $l$ and varying degrees of contraction for graphical processing units (GPUs). This work builds upon our recent implementation of a matrix form of the MD algorithm that is efficient for GPU evaluation of 4-center 2-particle integrals over Gaussian AOs of high angular momenta ($l\geq 4$) [$\mathit{J. Phys. Chem. A}\ \mathbf{127}$, 10889 (2023)]. The use of unconventional data layouts and three variants of the MD algorithm allow to evaluate integrals in double precision with sustained performance between 25% and 70% of the theoretical hardware peak. Performance assessment includes integrals over AOs with $l\leq 6$ (higher $l$ is supported). Preliminary implementation of the Hartree-Fock exchange operator is presented and assessed for computations with up to quadruple-zeta basis and more than 20,000 AOs. The corresponding C++ code is a part of the experimental open-source $\mathtt{LibintX}$ library available at $\mathbf{github.com:ValeevGroup/LibintX}$.<|reference_end|>
@article{asadchev20243-center,
    title={3-center and 4-center 2-particle Gaussian AO integrals on modern
  accelerated processors},
    author={Andrey Asadchev and Edward F. Valeev},
    journal={arXiv preprint arXiv:2405.01834},
    year={2024},
    doi={10.1063/5.0217001},
    archivePrefix={arXiv},
    eprint={2405.01834},
    primaryClass={physics.comp-ph cond-mat.mtrl-sci cs.DC physics.chem-ph}
}