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Features

The current stable release is DFTB+ 1.2, which has among others, the following capabilities:

  • Non-scc and scc calculations for clusters and periodic systems (with arbitrary K-point sampling)
  • Spin polarized calculations with colinear and non-colinear spin
  • Lattice optimisation
  • Geometry optimization with constraints
  • Vibrational frequency calculation.
  • Molecular dynamics (NVE, NPH, NVT and NPT ensambles)
  • Dispersion correction (van der Waals interaction)
  • 3rd order correction and other DFTB3-features
  • Ability to treat f-electrons
  • LDA+U (DFTB+U) extension
  • Spin orbit coupling
  • Pseudo self interaction correction
  • Various types of external electrical fields, QM/MM coupling via fields
  • OpenMP parallelisation
  • Automatic code validation (autotest system)
  • User friendly, extensible input format (HSD)
  • Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)

Feature prereleases with following additional capabilities are available:

  • Electron transport calculation via non-equilibrium Greens function technique (DFTB+ NEGF)