A DFT Exchange and Correlation Functionals Library


Libxc is a library of DFT exchange and correlation functionals which is widely used in many popular Computational Chemistry and Materials Science packages. The library contans many different types of both exchange and correlation functionals including LDA, GGA, mGGA and Hybrid Functionals. Libxc is written for use in C and Fortran codes.

Using libxc on RCC Resources

There are several programs which use libxc as a component library in the Materials Science category.  Using this library on its own however is possible as well.  This path is included in the default include paths.  Therefore compiling your own code using libxc is very straightforward. For more information and an API reference see the documentation.

# For C and C++ Programs using Libxc