Implementation of McMurchie-Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors.

ABSTRACT: We report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara-Saika-t

SUBMITTER: Asadchev A 

PROVIDER: S-EPMC12557360 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature