libvdwxc – A library for vdW-DF exchange-correlation functionals¶
libvdwxc is a general library for evaluating energy and potential for exchange-correlation (XC) functionals from the vdW-DF family that can be used with various of density functional theory (DFT) codes. This work was inspired by success of libXC, a library for local and semilocal XC functionals. At the moment, libvdwxc provides access to the DF1, DF2, and CX functionals and interfaces for GPAW and Octopus. The library has been tested with respect to the S22 test set, various bulk properties of metals and semiconductors, and surface energies.
libvdwxc and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via firstname.lastname@example.org.
If you use libvdwxc in your research please include the following citation in publications or presentations:
- A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard, libvdwxc: a library for exchange–correlation functionals in the vdW-DF family, Modelling Simul. Mater. Sci. Eng. 25, 065004 (2017), doi: 10.1088/1361-651X/aa7320
- Numerical benchmarks
- Configuring libvdwxc
- Contributing to libvdwxc
- Hacking the build system
- Authors and contributors