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Components for integral evaluation in quantum chemistry.

Joseph P Kenny1, Curtis L Janssen, Edward F Valeev

  • 1Scalable Computing Research and Design, Sandia National Laboratories, MS 9158, P.O. Box 969, Livermore, California 94551-0969, USA. jpkenny@sandia.gov

Journal of Computational Chemistry
|August 28, 2007
PubMed
Summary
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This study introduces a flexible interface for sharing integrals between quantum chemistry software, enabling faster development. Performance tests show minimal overhead for most calculations, though integral ordering can impact efficiency.

Area of Science:

  • Computational Chemistry
  • Software Engineering
  • High-Performance Computing

Background:

  • Software development often involves redundant work and slow progress due to a lack of shared functionality.
  • The Common Component Architecture Forum promotes component-based approaches for modular software design.

Purpose of the Study:

  • To design and implement a flexible interface for sharing integrals between different quantum chemistry codes.
  • To evaluate the performance overhead introduced by this interface.

Main Methods:

  • Developed a component-based interface for integral sharing.
  • Integrated the interface into the Massively Parallel Quantum Chemistry package.
  • Benchmarked performance using Hartree-Fock, correlated, and density functional calculations.

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Main Results:

  • The interface introduces a performance overhead ranging from <1% to nearly 10% depending on molecule and basis set size.
  • Correlated and density functional calculations show overheads below 5%.
  • Integral reordering due to implementation details can add up to 12% overhead.

Conclusions:

  • The developed interface facilitates efficient sharing of integrals in quantum chemistry.
  • While generally low, performance overheads highlight the need for standardized implementation details, such as integral ordering, for optimal efficiency.