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

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KKRimp: The Jülich KKR impurity Code

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KKRimp is a density-functional code treating the quantum mechanical problem of impurities or impurity clusters embedded in a crystalline host. The underlying formalism is based on the Korringa-Kohn-Rostoker Green function method which utilises multiple scattering theory for the solution of the Kohn-Sham equations. The Green function approach avoids usage of supercells that can lead to spurious interactions between the impurity and its periodic images.

Features:

  • Full-potential solution of the atom-centered wavefunctions
  • Non-collinear magnetism
  • Spin-orbit coupling
  • Structural relaxations, impurity positions independent of the host lattice
  • LDA+U

Principal Developer: David S.G. Bauer

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