Libvdwxc

License Authors Download Documention
GPL v3 A. H. Larsen, M. Kuisma, P. Erhart and Y. Pouillon Gitlab website

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 reference1.

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) ↩︎