Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 25, Issue 6, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/aa7320
Keywords
vdW-DF; density functional theory; parallel computation; nonlocal correlation; van der Waals forces; software library
Funding
- European Union [676580]
- Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence
- Academy of Finland [295602]
- Swedish Research council (VR)
- Knut and Alice Wallenberg foundation
- Swedish Foundation for Strategic Research
- Chalmers Area of Advance Materials Science
- Academy of Finland (AKA) [295602, 295602] Funding Source: Academy of Finland (AKA)
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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 bench-marked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles (Au-144(SC11NH25)(60)) up to 9696 atoms.
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