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The SHARK integral generation and digestion system.

Frank Neese1

  • 1Department of Molecular Theory and Spectroscopy, Max Planck Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.

Journal of Computational Chemistry
|June 9, 2022
PubMed
Summary
This summary is machine-generated.

SHARK is a new quantum chemistry engine that efficiently generates molecular integrals using BLAS operations. It simplifies workflows and handles diverse basis sets for advanced computational chemistry.

Keywords:
Hartree-Fock theorydensity functional theoryintegral algorithmsquantum chemistry

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Molecular integrals are fundamental in quantum chemistry calculations.
  • Existing methods for integral generation can be computationally intensive.
  • Efficient algorithms are crucial for advancing computational chemistry capabilities.

Purpose of the Study:

  • To introduce and describe the SHARK integral generation and digestion engine.
  • To present an efficient algorithm for molecular integral computation.
  • To enhance quantum chemical program development workflows.

Main Methods:

  • Reformulation of the McMurchie/Davidson approach for molecular integrals.
  • Algorithm driven by Basic Linear Algebra Subprograms (BLAS) level 3 operations.
  • Support for high angular momentum basis functions and various contracted basis sets.

Main Results:

  • SHARK demonstrates high efficiency, particularly for high angular momentum basis functions.
  • The engine simplifies quantum chemical program development and reduces code duplication.
  • SHARK successfully generates diverse types of one- and two-electron integrals, including GIAOs and relativistic integrals.
  • Timings show competitive performance against the Libint library on modern processors.

Conclusions:

  • SHARK provides a significant advancement in molecular integral generation for quantum chemistry.
  • Its BLAS-based approach ensures performance on current and future hardware.
  • SHARK is a key component of the ORCA package, facilitating complex quantum chemical calculations.