BOPfox comes with several features and is being continuously extended.

General features of BOP/TB calculations:

  • real-space analytic bond-order potential and reciprocal-space tight-binding calculations
  • non-magnetic, collinear-magnetic and noncollinear-magnetic calculations
  • systems of s/p/d-valent atoms within two-centre approximation with optional screening
  • different mixer routines to reach electronic self-consistency (linear, Broyden, FIRE, onsite MD)
  • different relaxation and molecular dynamics routines
  • different parallelisations (shared/distributed memory with MPI, shared memory with openMP)
  • API for coupling BOPfox as static or dynamic library with other software packages including examples for ASE, openKIM and LAMMPS
  • scalable output (electronic density of states, moments, recursion coefficients, ..)

Specific features of BOP calculations:

  • linear-scaling computation of atomic energies, forces, stresses and magnetic torques
  • different estimates of the bandwidth of the electronic density of states
  • different terminators of the BOP expansion and kernel polynomial method
  • very good weak-scaling (fixed number of atoms per parallel process) and very good strong-scaling (fixed total number of atoms) of parallel BOP calculations

Available BOP/TB parametrisations

  • elements: Fe, V, Cr, Nb, Mo, Ta, W, Ir
  • compounds: Fe-C, Cr-Mn, Cr-Fe, Fe-Mn, Si-N
  • continuously extended by new parameterisations
  • easily extendible by user