March 13, 2019



The KKRhost code density functional calculations using the Korringa-Kohn-Rostoker Green function method based on multiple scattering theory. The main features of the code are:
  • accurate all-electron method
  • atomic sphere approximation (ASA) or full-potential treatment for the exact shape of the atomic potentials
  • non-relativistic, scalar-relativistic and relativistic calculations including spin-orbit coupling
  • extraction of magnetic exchange parameters (exchange, Dzyaloshinskii-Moriya) 
  • coherent potential approximation for disorder
  • hybrid OpenMP/MPI parallelization

Code download, documentation and wiki