6533b856fe1ef96bd12b3056
RESEARCH PRODUCT
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
Ask Hjorth LarsenAsk Hjorth LarsenYann PouillonMikael KuismaMikael KuismaPer HyldgaardPaul ErhartJoakim Löfgrensubject
Condensed Matter - Materials ScienceMaterials scienceAb initioMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciences02 engineering and technology021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesMolecular physicsComputer Science ApplicationsMechanics of MaterialsModeling and SimulationTest set0103 physical sciencesoctopus (software)General Materials SciencevdW-DF family010306 general physics0210 nano-technologyEnergy (signal processing)libvdwxcdescription
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc 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 \textit{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 ($\text{Au}_{144}(\text{SC}_{11}\text{NH}_{25})_{60}$) up to 9696 atoms.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-03-20 |