Button for mobile navigation

Supported Applications


  • 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

    To list all executables provided by CP2K, run: $ sbgrid-list cp2k Copy to clipboard
  • Usage Notes

    Serial-Optimized and OpenMP parallelized versions are provided.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install cp2k Copy to clipboard Available operating systems: Linux 64, OS X INTEL
  • 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

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  2023.2 (1.4 GB)
    OS X INTEL:  4.1 (448.9 MB)

  • Other Versions

      Linux 64:

      2023.1 (1.4 GB) , 2023.2_cu11.6 (1.1 GB) , 4.1 (1.8 GB)
    • OS X INTEL:

  • Developers

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