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Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale Ab Initio Calculations.

Qiujiang Liang1,2, Jun Yang1,2,3

  • 1Department of Chemistry, The University of Hong Kong, Hong Kong 999077, P. R. China.

Journal of Chemical Theory and Computation
|July 8, 2026
PubMed
Summary
This summary is machine-generated.

We developed a fast graphics processing unit (GPU) implementation for large-scale electronic structure calculations. This method accelerates local correlation energy computations, enabling studies of complex molecules previously out of reach.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Computational acceleration of orbital-invariant local correlation methods on GPUs is challenging due to algorithmic complexities.
  • Runtime efficiency is limited by parallelism in orbital localization, wave function solution, and CUDA kernel adaptation.

Purpose of the Study:

  • To present a multi-GPU implementation for large-scale third-order many-body expansion orbital-specific virtual MP2 (MBE(3)-OSV-MP2) energy calculations.
  • To address GPU parallelization challenges for maximizing utilization and local MP2 computation parallelism.

Main Methods:

  • Developed algorithms for Jacobi-Pipek-Mezey localization, randomized OSV (rOSV) generation, and direct MP2 integral regeneration.
  • Adapted CUDA kernels for inherently local or sparse operations on GPUs.
  • Implemented a multi-GPU approach for MBE(3)-OSV-MP2 energy calculations.

Main Results:

  • Achieved effective empirical N^1.9 scaling for MBE(3)-OSV-MP2 energy computation up to (Gly)40/def2-TZVP.
  • Demonstrated 84% parallel efficiency without localization using up to 24 GPUs.
  • Obtained significant speedups: 40-fold over RI-MP2 and 10-fold over CPU-based MBE(3)-OSV-MP2 for various molecular systems.

Conclusions:

  • The GPU-based implementation significantly accelerates local correlation calculations.
  • Enables large-scale electronic structure computations on complex macromolecules, such as a 784-atom insulin peptide.
  • Opens new avenues for fast GPU-based local correlation calculations in computational chemistry.