| dc.contributor.author | Larsen, Ask Hjorth | |
| dc.contributor.author | Kuisma, Mikael | |
| dc.contributor.author | Löfgren, Joakim | |
| dc.contributor.author | Pouillon, Yann | |
| dc.contributor.author | Erhart, Paul | |
| dc.contributor.author | Hyldgaard, Per | |
| dc.date.accessioned | 2017-08-08T09:51:22Z | |
| dc.date.available | 2018-06-07T21:35:40Z | |
| dc.date.issued | 2017 | |
| dc.identifier.citation | 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. <i>Modelling and Simulation in Materials Science and Engineering</i>, <i>25</i>(6), Article 065004. <a href="https://doi.org/10.1088/1361-651X/aa7320" target="_blank">https://doi.org/10.1088/1361-651X/aa7320</a> | |
| dc.identifier.other | CONVID_27011713 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/55023 | |
| dc.description.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 benchmarked
on the S22 test set whereas parallel performance is benchmarked on ligand-protected
gold nanoparticles (Au144(SC11NH25)60) up to 9696 atoms. | |
| dc.language.iso | eng | |
| dc.publisher | Institute of Physics Publishing | |
| dc.relation.ispartofseries | Modelling and Simulation in Materials Science and Engineering | |
| dc.subject.other | libvdwxc | |
| dc.subject.other | vdW-DF family | |
| dc.title | libvdwxc : A library for exchange–correlation functionals in the vdW-DF family | |
| dc.type | research article | |
| dc.identifier.urn | URN:NBN:fi:jyu-201707203336 | |
| dc.contributor.laitos | Kemian laitos | fi |
| dc.contributor.laitos | Department of Chemistry | en |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
| dc.date.updated | 2017-07-20T12:15:07Z | |
| dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.format.pagerange | 65004 | |
| dc.relation.issn | 0965-0393 | |
| dc.relation.numberinseries | 6 | |
| dc.relation.volume | 25 | |
| dc.type.version | acceptedVersion | |
| dc.rights.copyright | © 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. | |
| dc.rights.accesslevel | openAccess | fi |
| dc.type.publication | article | |
| dc.relation.doi | 10.1088/1361-651X/aa7320 | |
| dc.type.okm | A1 | |
