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

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)
doi: 10.1088/1361-651X/aa7320
Download PDF

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 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.

Associated data