DFTB: fast approximate DFT


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.

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
  • Self-consistent charges at the second order (SCC-DFTB) and third order (DFTB3)
  • Dispersion corrections (D3, D3-BJ, UFF)
  • Geometry optimization of minima and transition states
  • Molecules and periodic structures
  • UV/VIS, IR spectra, phonons, pDOS
  • Band structures and Density of States
  • Molecular dynamics
  • Charge transport with NEGF