libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Artikel i vetenskaplig tidskrift, 2017
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.
vdW-DF
van der Waals forces
density functional theory
nonlocal correlation
parallel computation
Författare
A. H. Larsen
Universidad del Pais Vasco / Euskal Herriko Unibertsitatea
Mikael Juhani Kuisma
Chalmers, Fysik, Material- och ytteori
Joakim Löfgren
Chalmers, Fysik, Material- och ytteori
Y. Pouillon
Universidad del Pais Vasco / Euskal Herriko Unibertsitatea
Paul Erhart
Chalmers, Fysik, Material- och ytteori
Per Hyldgaard
Chalmers, Mikroteknologi och nanovetenskap, Elektronikmaterial
Modelling and Simulation in Materials Science and Engineering
0965-0393 (ISSN) 1361-651X (eISSN)
Vol. 25 6 065004Drivkrafter
Hållbar utveckling
Innovation och entreprenörskap
Styrkeområden
Nanovetenskap och nanoteknik
Produktion
Energi
Livsvetenskaper och teknik (2010-2018)
Materialvetenskap
Fundament
Grundläggande vetenskaper
Infrastruktur
C3SE (Chalmers Centre for Computational Science and Engineering)
Ämneskategorier
Teoretisk kemi
Den kondenserade materiens fysik
DOI
10.1088/1361-651X/aa7320