The students will gain knowledge about the theory and applications of bond order potentials (BOPs) in atomistic simulations. The course will cover theoretical foundations of BOPs as well as their development, validation and applications. The lectures will be accompanied by practical exercises and individual projects to obtain hands-on experience with the BOP models for various materials and their properties.

Subject aims

  • ·       Tight-binding approximation
  • ·       Lanczos algorithm and Greens functions
  • ·       Recursion method and continued fraction, terminators
  • ·       Numerical BOP
  • ·       Analytic BOP
  • ·       Kernel-polynomial method
  • ·       Onsite-levels and self-consistency
  • ·       Magnetism, charge-transfer
  • ·       Forces
  • ·       Parameterization and validation
  • ·       Applications