Libvdwxc: a library for exchange–correlation functionals in the vdW-DF family. (7th June 2017)

• Record Type: Journal Article
• Authors: Larsen, Ask Hjorth; Kuisma, Mikael; Löfgren, Joakim; Pouillon, Yann; Erhart, Paul; Hyldgaard, Per
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 6(2017)
• Publication Date: 2017-06-07
• Subjects: vdW-DF -- density functional theory -- parallel computation -- non-local correlation -- van der Waals forces -- software library; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa7320
• Languages: English
• ISSNs: 0965-0393

Abstract

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, theGpaw 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 ( Au 144 ( SC 11 NH 25 ) 60 ) up to 9696 atoms.