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Supported Applications

CP2K

  • Description

    a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods, and classical force fields.

  • Usage Notes

    Serial-Optimized and OpenMP parallelized versions are provided.

  • Primary Citation*

    J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele. 2014. cp2k: atomistic simulations of condensed matter systems. Wiley Interdisciplinary Reviews: Computational Molecular Science. 4(1): 15-25.


    • *Full citation information available through

  • Categories

    Computational Chemistry

  • Default Versions

    Linux 64:  4.1
    OS X INTEL:  4.1

  • Developers

    Iain Bethune, Jürg Hutter, Marcella Iannuzzi, Matthias Krack, Teodoro Laino, Florian Schiffmann, Joost VandeVondele.

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