A fast and effective Density Functional approach

Easy set up of a DFTB calculation for a large, complex system with the GUI.

Density-Functional based Tight-Binding (DFTB) provides accurate results at a fraction of the cost of a DFT evaluation through parameterization of the integrals. Long-range interactions are described with empirical dispersion corrections and the novel DFTB3 approach handles charged systems accurately.

As such, relatively accurate simulations of large systems and long time scales can be achieved even on desktop computers. Since DFTB has been implemented for molecular as well as periodic systems, it is also a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND.

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

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)
  • Geometry optimization of minima and transition states
  • Molecules and periodic structures
  • Vibrational frequencies and phonons
  • Band structures and Density of States
  • Molecular dynamics

SCM has significantly reworked the original code in the implementation of the method, in collaboration with the Heine group in Bremen. Parallelization and dynamic memory allocation allow better scalability when very large systems are treated. Parameters for many elements (Dresden set) are included and other parameter sets (from DFTB.org) can be enabled, free of charge for non-profit users. More parameters across the whole periodic table are being developed to extend the applicability of DFTB to many more chemical systems in the QUASINANO project.