Modelling And Simulation In Materials Science And Engineering 25, 065004 (2017)

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

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 (Au₁₄₄(SC₁₁NH₂₅)₆₀) up to 9696 atoms.

Additional Information

Doi

http://dx.doi.org/10.1088/1361-651X/aa7320

Related Research Areas

• Scientific computing