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arXiv · 1703.06999

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

Ask Hjorth Larsen·Mikael Kuisma·Joakim Löfgren·Yann Pouillon·Paul Erhart·Per Hyldgaard
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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.

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Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard. 2017-03-20. libvdwxc: A library for exchange-correlation functionals in the vdW-DF family. https://doi.org/10.1088/1361-651x%2Faa7320

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