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.

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

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

The DFTB 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. From AMS2019 onwards, the DFTB license also includes the semi-empirical MOPAC library, which implements another tight binding method similar to DFTB.

Quick and powerful workflows with  AMS-DFTB

With the integrated Graphical interface it is easy to run, set up and analyze DFTB jobs, or use it as a quick pre-optimization tool.

multilayer DFTB-DFT calculation

Researchers can fully unlock the strength of DFTB through the integration to our powerful AMS driver and PLAMS python scripting environment. In AMS2019 we also added an implementation of Prof. Grimme’s GFN-xTB method which is parameterized for most elements of the periodic table. The QUASINANO and DFTB.org parameters are also still available, including SCC, DFTB3 and D3(BJ) empirical dispersion corrections.

With AMS & PLAMS you can quickly set up complex quantum chemistry workflows, where you easily transfer results between different parts of the Amsterdam Modeling Suite.

Try DFTB in AMS yourself!

Fast excited states are available through the TDDFTB method, which for example enables very quick prescreening of desirable solar cell dyes or OLED emitters. Top candidate molecules can be passed on to ADF for more accurate UV/VIS and luminescence calculations (see scripting tutorial).

Other DFTB properties and functionality

  • Optimize minima and transition states, periodic optimization under pressure
  • UV/VIS, IR spectra, phonons, stress/strain
  • Band structures, effective mass, Density of States, pDOS, Molecular Orbitals
  • Molecular Dynamics and Monte Carlo through AMS
  • Charge transport with NEGF