• Print

KKRnano 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
• Targetting modern supercomputer architectures
  • calculations on 16000 CPU-cores common, >100000 possible
• Full-potential, all-electron method
• Collinear magnetism
• Calculation of classical Heisenberg exchange couplings
• LDA+U (experimental)