March 13, 2019

KKRimp: The Jülich KKR impurity Code

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