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

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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. Modelling and Simulation in Materials Science and Engineering, 25(6), Article 065004. https://doi.org/10.1088/1361-651X/aa7320
Published in
Modelling and Simulation in Materials Science and Engineering
Authors
Larsen, Ask Hjorth |
Kuisma, Mikael |
Löfgren, Joakim |
Pouillon, Yann |
Erhart, Paul |
Hyldgaard, Per
Date
2017
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.

 
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.
Publisher
Institute of Physics Publishing
ISSN Search the Publication Forum
0965-0393
Keywords
libvdwxc vdW-DF family
DOI
https://doi.org/10.1088/1361-651X/aa7320
URI

http://urn.fi/URN:NBN:fi:jyu-201707203336

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/27011713

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