libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Journal article, 2017

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 bench-marked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles (Au-144(SC11NH25)(60)) up to 9696 atoms.


van der Waals forces

density functional theory

nonlocal correlation

parallel computation


A. H. Larsen

University of the Basque Country (UPV/EHU)

Mikael Juhani Kuisma

Chalmers, Physics, Materials and Surface Theory

Joakim Löfgren

Chalmers, Physics, Materials and Surface Theory

Y. Pouillon

University of the Basque Country (UPV/EHU)

Paul Erhart

Chalmers, Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Microtechnology and Nanoscience (MC2), Electronics Material and Systems

Modelling and Simulation in Materials Science and Engineering

0965-0393 (ISSN) 1361-651X (eISSN)

Vol. 25 6 065004

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology



Life Science Engineering (2010-2018)

Materials Science


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Theoretical Chemistry

Condensed Matter Physics



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Latest update

4/5/2022 1