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ParaGauss: The Density Functional Program ParaGauss for Complex Systems in Chemistry

In: High Performance Computing in Science and Engineering, Garching 2004

Author

Listed:
  • Notker Rösch

    (Technische Universität München, Department Chemie)

  • Sven Krüger

    (Technische Universität München, Department Chemie)

  • Vladimir A. Nasluzov

    (Technische Universität München, Department Chemie
    Russian Academy of Sciences, Institute of Chemistry and Chemical Technology)

  • Alexei V. Matveev

    (Technische Universität München, Department Chemie)

Abstract

The quantum chemistry software ParaGauss, which implements various density functional methods to determine the electronic structure of molecular systems, has been ported to and optimized for the use on the Hitachi SR8000 supercomputer platform at Leibniz Rechenzentrum München. The effort focused on tuning the code and extending it by methods that allow the simulation of molecules in an environment, e.g., in solution or adsorbed at a solid surface or in a zeolite cavity.

Suggested Citation

  • Notker Rösch & Sven Krüger & Vladimir A. Nasluzov & Alexei V. Matveev, 2005. "ParaGauss: The Density Functional Program ParaGauss for Complex Systems in Chemistry," Springer Books, in: Arndt Bode & Franz Durst (ed.), High Performance Computing in Science and Engineering, Garching 2004, pages 285-296, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-28555-7_25
    DOI: 10.1007/3-540-28555-5_25
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