Libvdwxc

From ESL
Jump to navigation Jump to search

{{#if: Ask Hjorth Larsen, University of the Basque Country and University of Barcelona, Spain
Mikael Kuisma, Chalmers University of Technology, Gothenburg, Sweden
Paul Erhart, Chalmers University of Technology, Gothenburg, Sweden

Yann Pouillon, University of Cantabria, Santander, Spain |

Source authors:
Ask Hjorth Larsen, University of the Basque Country and University of Barcelona, Spain
Mikael Kuisma, Chalmers University of Technology, Gothenburg, Sweden
Paul Erhart, Chalmers University of Technology, Gothenburg, Sweden
Yann Pouillon, University of Cantabria, Santander, Spain

}}{{#if: GPL-3 |

License: GPL-3

}}{{#if: Gitlab |

Download: Gitlab

}}{{#if: http://libvdwxc.org |

Documentation: http://libvdwxc.org

}}{{#if:
  • van der Waals Density Functionals
  • |

    Links to other ESL entries

    | {{#if: |

    Links to other ESL entries

    | {{#if: |

    Links to other ESL entries

    | {{#if: |

    Links to other ESL entries

    |{{#if: |

    Links to other ESL entries

    | {{#if: |

    Links to other ESL entries

    |}}}}}}}}}}}}{{#if:
  • van der Waals Density Functionals
  • |

    Functionalities:

    }}{{#if: |

    Algorithms:

      {{{algorithms}}}

    }}{{#if: |

    Generic interfaces:

      {{{generic interfaces}}}

    }}{{#if: |

    APIs:

      {{{apis}}}

    }}{{#if: |

    Data standards:

      {{{data standards}}}

    }}{{#if: |

    Software:

      {{{software}}}

    }}

    Libvdwxc is a general library for evaluating the energy and potential for exchange-correlation (XC) functionals from the vdW-DF family. It can be used with various of density functional theory (DFT) codes. It was originally inspired by the success of LibXC, a library of local and semi-local XC functionals. At the moment, Libvdwxc provides access to the DF1, DF2, and CX functionals, as well as interfaces for GPAW and Octopus. The library has been tested with respect to the S22 test set, various bulk properties of metals and semiconductors, and surface energies.

    Installation

    Prerequisites

    Libvdwxc makes an intensive use of Fast Fourier Transforms (FFT) and requires:

    • FFTW (3.3.4 or upper).
    • PFFT on massively parallel architectures.

    Instructions

    To build and install Libvdwxc, please refer to its documentation: https://libvdwxc.org.

    Publications

    The main paper describing this software can be found in this reference[1].

    References

    1. A.H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, P. Hyldgaard, libvdwxc: A library for exchange–correlation functionals in the vdW-DF family, arXiv:1703.06999v1 (2017)