From ScientificComputing
Jump to: navigation, search


Development, Library, DFT


Libxc is a library of exchange-correlation functionals for density-functional theory. In Libxc you can find different types of functionals: LDA, GGA, hybrids, and mGGA (experimental). These functionals depend on local information, in the sense that the value of the potential at a given point depends only on the values of the density -- and the gradient of the density and the kinetic energy density, for the GGA and mGGA cases -- at a given point.

Available versions (Euler, old software stack)

Legacy versions Supported versions New versions
2.2.3, 3.0.0

Environment modules (Euler, old software stack)

The libxc module is a smart module, which checks for a loaded compiler module and then loads the corresponding LibXC version. For the module load command example, we use the standard compiler gcc/4.8.2.
Version Module load command Additional modules loaded automatically
2.2.3 module load new gcc/4.8.2 libxc/2.2.3

License information