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