March 13, 2019

KKRnano

KKRnano allows to perform 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
  • Target architectures are multi-core and many-core HPC systems
    • calculations on 16000 CPU-cores common, >100000 possible
    • GPU-version available as pre-release
  • Full-potential, all-electron method
  • Collinear and non-collinear magnetism
  • Calculation of classical Heisenberg exchange couplings
  • LDA+U (experimental)