At the institute "Quantum Theory of Materials" we have a long track-record of successful code development. These code development activities have been collected on the webpage


In summary, we developed several different computer codes focusing on different challenges:

  • The Full-potential Linearized Augmented Plane Wave (FLAPW) package called "Fleur" is the basis of our research since many years. Two addons are available, one for calculations using many-body perturbation theory like the GW approximation and one for the treatment of semi-infinite systems and transport calculations.
  • Several Korringa-Kohn-Rostoker (KKR) Green-function based codes are currently being used and developed, including an impurity embedding code and KKRnano, a massively parallel implementation of screened-KKR.
  • A real-space finite difference code for structural optimizations of large systems utilizing the power of modern supercomputers via a domain decomposition scheme is also developed at the institute.
  • Various additional codes supplementing the DFT calculations like a
    code for the calculation of van-der-Waals interactions, a spin-dynamic code or a tight binding code.

Last Modified: 19.07.2023