1. libvdwxc: a library for exchange–correlation functionals in the vdW-DF family.
- Author
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Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, and Per Hyldgaard
- Subjects
LIBRARY software ,AB initio quantum chemistry methods ,GOLD nanoparticles ,DENSITY functional theory ,VAN der Waals forces - Abstract
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 () up to 9696 atoms. [ABSTRACT FROM AUTHOR] more...
- Published
- 2017
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