Navigation and service

Besondere Angebote des Institutes

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 http://www.juDFT.de.







Opens new window

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.









Dear visitor,

To make our website suit your needs even more and to give it a more appealing design, we would like you to answer a few short questions.

Answering these questions will take approx. 10 min.

Start now Close window

Thank you for your support!


In case you have already taken part in our survey or in case you have no time to take part now, you can simply close the window by clicking "close".

If you have any questions on the survey, please do not hesitate to contact: webumfrage@fz-juelich.de.


Your Team at Forschungszentrum Jülich


Note: Forschungszentrum Jülich works with the market research institute SKOPOS to anonymously conduct and analyze the survey. SKOPOS complies with the statutory requirements on data protection as well as with the regulations of ADM (Arbeitskreis Deutscher Markt- und Sozialforschungsinstitute e.V.) and ESOMAR (Europäische Gesellschaft für Meinungs- und Marketingforschung). Your data will not be forwarded to third parties.