libvdwxc: A library for exchange-correlation functionals in the vdW-DF family

Authors :: Ask Hjorth Larsen
Yann Pouillon
Mikael Kuisma
Per Hyldgaard
Paul Erhart
Joakim Löfgren
Source :: Modelling and Simulation in Materials Science and Engineering
Publication Year :: 2017
Publisher :: arXiv, 2017.
Abstract: We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various general-purpose DFT codes. Currently, the GPAW and Octopus codes implement interfaces to libvdwxc. The present implementation emphasizes scalability and parallel performance, and thereby enables \textit{ab initio} calculations of nanometer-scale complexes. The numerical accuracy is benchmarked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles ($\text{Au}_{144}(\text{SC}_{11}\text{NH}_{25})_{60}$) up to 9696 atoms.<br />Comment: 19 pages, 3 figures