High-Performance Evaluation of High Angular Momentum 4-Center Gaussian Integrals on Modern Accelerated Processors

Asadchev, Andrey; Valeev, Edward F.

doi:10.1021/acs.jpca.3c04574

J. Phys. Chem. A

2023

DOI: 10.1021/acs.jpca.3c04574

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High-Performance Evaluation of High Angular Momentum 4-Center Gaussian Integrals on Modern Accelerated Processors

Andrey Asadchev,

Edward F. Valeev

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2024

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3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

Asadchev,

Valeev

2024

The Journal of Chemical Physics

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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 ≥ 4) [A. Asadchev and E. F. Valeev, J. Phys. Chem. A 127, 10889–10895 (2023)]. The use of unconventional data layouts and three variants of the MD algorithm allow for the evaluation of integrals with double precision and sustained performance between 25% and 70% of the theoretical hardware peak. Performance assessment includes integrals over AOs with l ≤ 6 (a higher l is supported). Preliminary implementation of the Hartree–Fock exchange operator is presented and assessed for computations with up to a quadruple-zeta basis and more than 20 000 AOs. The corresponding C++ code is part of the experimental open-source LibintX library available at https://github.com/ValeevGroup/libintx.

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3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

Asadchev,

Valeev

2024

The Journal of Chemical Physics

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High-Performance Evaluation of High Angular Momentum 4-Center Gaussian Integrals on Modern Accelerated Processors

Cited by 1 publication

References 51 publications

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

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