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Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.

S A Maurer1, J Kussmann1, C Ochsenfeld1

  • 1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.

The Journal of Chemical Physics
|August 10, 2014
PubMed
Summary

We developed a faster computational chemistry method, scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2), that runs efficiently on GPUs. This breakthrough allows accurate calculations for larger molecules on a single GPU server.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate electronic structure calculations are crucial for understanding molecular properties.
  • Traditional high-accuracy methods often face computational scaling limitations, restricting their application to smaller systems.
  • Accelerating these calculations is essential for advancing chemical and materials research.

Purpose of the Study:

  • To develop a computationally efficient and scalable method for accurate electronic structure calculations.
  • To adapt the scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) for massively parallel architectures, specifically graphics processing units (GPUs).
  • To enable the treatment of larger molecular systems with high accuracy on modern hardware.

Main Methods:

  • Reformulation of the MP2 expression in the atomic orbital basis using Laplace transformation.
  • Application of the resolution-of-the-identity (RI) approximation for integral approximation.
  • Integration of efficient sparse algebra for 3-center integral transformation.
  • Development of a modified J-engine algorithm to replace the rate-determining contraction step, optimized for GPUs.

Main Results:

  • Achieved a reduction in computational scaling from O(N⁵) to O(N³) for the SOS-MP2 method.
  • Demonstrated high suitability for massively parallel architectures like GPUs.
  • Successfully replaced conventional algorithms with a GPU-optimized J-engine approach for enhanced efficiency.
  • Enabled accurate and efficient treatment of large molecular systems on a single GPU server.

Conclusions:

  • The presented SOS-MP2 method offers a significant speedup and improved scalability.
  • This approach overcomes previous limitations in applying high-accuracy quantum chemistry methods to large systems.
  • The GPU-accelerated scheme provides a powerful tool for computational chemistry and materials science research.