libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
Materials Science
2021-01-14 v2
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 () up to 9696 atoms.
Keywords
Cite
@article{arxiv.1703.06999,
title = {libvdwxc: A library for exchange-correlation functionals in the vdW-DF family},
author = {Ask Hjorth Larsen and Mikael Kuisma and Joakim Löfgren and Yann Pouillon and Paul Erhart and Per Hyldgaard},
journal= {arXiv preprint arXiv:1703.06999},
year = {2021}
}
Comments
19 pages, 3 figures