libvdwxc : A library for exchange–correlation functionals in the vdW-DF family
Larsen, A. H., Kuisma, M., Löfgren, J., Pouillon, Y., Erhart, P., & Hyldgaard, P. (2017). libvdwxc : A library for exchange–correlation functionals in the vdW-DF family. Modelling and Simulation in Materials Science and Engineering, 25 (6), 065004. doi:10.1088/1361-651X/aa7320
Date
2017Copyright
© 2017 IOP Publishing Ltd. This is a final draft version of an article whose final and definitive form has been published by IOP. Published in this repository with the kind permission of the publisher.
We present libvdwxc, a general library for evaluating the energy and
potential for the family of vdW-DF exchange–correlation functionals. libvdwxc is
written in C and 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 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 (Au144(SC11NH25)60) up to 9696 atoms.