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

Notker Rösch (), Sven Krüger, Vladimir A. Nasluzov and Alexei V. Matveev
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Notker Rösch: Technische Universität München, Department Chemie
Sven Krüger: Technische Universität München, Department Chemie
Vladimir A. Nasluzov: Technische Universität München, Department Chemie
Alexei V. Matveev: Technische Universität München, Department Chemie

A chapter in High Performance Computing in Science and Engineering, Garching 2004, 2005, pp 285-296 from Springer

Abstract: 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.

Keywords: Complex System; Computational Mathematic; Solid Surface; Quantum Chemistry; Computational Intelligence (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-28555-7_25

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DOI: 10.1007/3-540-28555-5_25

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