DFTB: fast approximate DFT

Fast MD, geometries, and properties at the electronic structure level.
DFT-like quality, but two orders of magnitude faster. Excellent GUI.

See Application Areas
or explore the ADF Modeling Suite yourself


Fast approximate DFT for molecules, 1D, 2D and 3D

Density-Functional based Tight-Binding (DFTB) enables calculations on large systems for long timescales even on a desktop computer. Relatively accurate results are obtained at a fraction of the cost of DFT by reading in pre-calculated parameters (Slater-Koster files), using a minimal basis and only including nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections and third-order corrections accurately handle charged systems.

Our module can treat molecular as well as periodic systems (1D for nanotubes, 2D for surfaces, 3D for bulk), and as such can be used as a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND. In collaboration with Thomas Heine (Leipzig), we strive to continuously improve the ADF/DFTB module, in particular to include more properties and DFTB parameters for the whole periodic table.

Options and features for DFTB calculations:

  • Fast and easy preparation, execution, and visualization of calculations via the GUI
  • Seamless interface with ADF and BAND through the GUI, fast pre-optimization
  • Linear scaling with matrix purification techniques
  • Parameters: DFTB.org, QuasiNaNo
  • Self-consistent charges at the second order (SCC-DFTB) and third order (DFTB3)
  • Dispersion corrections (D3, D3-BJ, UFF), spin polarization
  • Geometry optimization: minima and transition states
  • Molecules and periodic structures
  • UV/VIS, IR spectra, phonons, stress/strain
  • Band structures, effective mass, Density of States, pDOS
  • Molecular Orbitals (with QuasiNaNo)
  • Molecular Dynamics, including advanced barostats and thermostats
  • Charge transport with NEGF
Try DFTB in ADF yourself!