koopmans is a package for performing Koopmans spectral functional calculations with Quantum ESPRESSO, developed by researchers in the THEOS research group at EPFL.

The package includes…

  • the official version of Quantum ESPRESSO, which contains Koopmans functionals implemented with a \(k\)-point framework

  • a modified version of Quantum ESPRESSO v4.1 with Koopmans functionals implemented within the cp.x code (\(\Gamma\)-only)

  • koopmans, a python package and executable that makes running Koopmans spectral calculations with the above codes easy!