DFTB: fast approximate DFT

Fast MD, geometries, and properties at the electronic structure level.
DFT-like quality, two orders of magnitude faster. Great graphical interface

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DFTB

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 density functional theory (DFT) by using pre-calculated parameters, a minimal basis, and including only nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections, while 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. The DFTB license also includes the semi-empirical MOPAC library, which uses similar approximations and is parametrized against experimental heats of formations.

With the integrated graphical user 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 included Prof. Grimme’s GFN1-xTB method which is parametrized for most elements of the periodic table. The QuaSiNano and DFTB.org Slater-Koster parameters are also available, including SCC, DFTB3 and D3(BJ) empirical dispersion corrections.

With the AMS Driver & PLAMS you can quickly set up complex quantum chemistry workflows, where you easily transfer results between different parts of the Amsterdam Modeling Suite. For example, fast excited states are available with TDDFTB method enabling very quick prescreening of desirable solar cell dyes or OLED emitters. Top candidate molecules can then be passed on to ADF for more accurate UV/VIS and luminescence calculations (see scripting tutorial).

Try DFTB in AMS yourself!

Other DFTB properties and functionality

  • Optimize minima and transition states and quickly characterize them
  • Periodic optimization under pressure
  • Fast UV/VIS spectra and excited state geometries
  • Doubly parallelized IR and VCD spectra, phonons, stress/strain
  • Band structures, effective mass, Density of States, pDOS, Molecular Orbitals
  • Advanced Molecular Dynamics and Monte Carlo
  • Solvation with GBSA
  • Charge transport with NEGF

NEGF DFTB