1D, 2D, 3D periodic DFT

BAND is the periodic density functional theory extension of the molecular code ADF. Localized atomic orbital (LCAO) basis sets allow for the proper modeling of 1D (polymers) and 2D (surfaces) periodic structures without artifacts and reduced performance arising from the artificial three-dimensional periodicity necessary in popular plane wave codes. Furthermore, reliable relativistic methods (ZORA or spin-orbit coupling) are available with all-electron basis sets for the whole periodic table, removing the need for a pseudopotential/effective core potential approximation.

Learning materials and examples like the BAND manual, BAND tutorials and BAND examples are available on the SCM BAND website.

Key benefits and features for periodic DFT with BAND

  • Relativistic methods (ZORA, spin-orbit coupling) all-electron basis sets for H-Uuo
  • Modern xc functionals: meta-GGAs, dispersion e.g. GGA-D3-BJ, GGA+U, HTBS, TB-mBJ (band gaps)
  • Structure & reactivity: lattice + coordinates optimization, transition states, Hessians, thermodynamic properties
  • Spectroscopy: optical properties (TDDFT), EELS, NMR, EFG, Q-tensor, ESR, g-tensor, A-tensor
  • Analysis: band structure, energy decomposition analysis, ELF, AIM, Mulliken population, form factors
  • Density of states (DOS): partial DOS, local DOS (STM)
  • Efficiently parallelized with linear scaling techniques
  • Easy to build crystals and surfaces with GUI
  • Large crystal structure database, import cif
  • Static homogeneous electric fields, COSMO solvation for surfaces