HPC Module: libxc
Synopsis
Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory.
| About This Software | |
|---|---|
| Official Site | https://tddft.org/programs/libxc/ |
| Tags |
Installed Versions
| Version | Install Date | Default? |
|---|---|---|
| 5.1.7 | 2021-10-25 |
Description
Libxc is a library of exchange-correlation and kinetic energy functionals for density-functional theory. The original aim was to provide a portable, well tested and reliable set of these functionals to be used by all the codes of the European Theoretical Spectroscopy Facility (ETSF), but the library has since grown to be used in several other types of codes as well; see below for a partial list.
Libxc is written in C, but it also comes with Fortran and Python bindings. It is released under the MPL license (v. 2.0). Contributions are welcome. Bug reports and patches should be submitted over gitlab.
Citation(s)
If you use libxc in your research, please cite:
Category
| Library | Programming | Software | SysAdmin |
|---|---|---|---|