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

Larsen, Ask Hjorth; Kuisma, Mikael; Löfgren, Joakim; Pouillon, Yann; Erhart, Paul; Hyldgaard, Per

doi:10.1088/1361-651X/aa7320

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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

Julkaistu sarjassa

Modelling and Simulation in Materials Science and Engineering

Tekijät

Larsen, Ask Hjorth |

Kuisma, Mikael |

Löfgren, Joakim |

Pouillon, Yann |

Erhart, Paul |

Hyldgaard, Per

Päivämäärä

2017

Tekijänoikeudet

© 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.

Julkaisija

Institute of Physics Publishing

ISSN Hae Julkaisufoorumista

0965-0393