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juDFT - Home of the DFT codes in Juelich
juDFT: DFT from FZ-Jülich

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KKRnano
Massively parallel density-functional calculations for thousands of atoms based on the Korringa-Kohn-Rostocker (KKR) Green Function method
 

This program focuses in particular on structures beyond the strictly ordered ones, such as nanostructures, disordered solids, defects, interfaces, etc. and their electronic and magnetic properties.

Features:

  • DFT calculations of supercells with several thousand atoms
  • Targetting modern supercomputer architectures
    • calculations on 16000 CPU-cores common, >100000 possible
  • Full-potential, all-electron method
  • Collinear magnetism
  • Calculation of classical Heisenberg exchange couplings
  • LDA+U (experimental)
Forschungszentrum Jülich, D-52425 Jülich Institute for Advanced Simulation
Institute Quantum Theory of Materials Impressum
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Page last modified:
October 08, 2012