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

Abstract

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.

arXiv comment19 pages, 3 figures

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