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

Titlelibvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Publication TypeJournal Article
Year of Publication2017
AuthorsLarsen, A. H., Kuisma M., Lofgren J., Pouillon Y., Erhart P., & Hyldgaard P.
Keywordsdensity functional theory; nonlocal correlation; parallel computation; software library; van der Waals forces; vdW-DF
Abstract

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.

JournalMODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume25
DOI10.1088/1361-651X/aa7320
Date PublishedSEP 1
Type of ArticleArticle
Citation Key ISI:000403348800004