DFTB: a fast and effective Density Functional approach

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.

Options and features for DFTB calculations:

Easy set up of a DFTB calculation for a large, complex system with our GUI.
With DFTB3 and empirical dispersion corrections the accurate modeling of large biological systems is within grasp.

SCM has significantly reworked the original code in our 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.

More about DFTB

Documentation: DFTB manual, DFTB tutorials, DFTB examples
Prof. Thomas Heine and his group

Recent publications with new DFTB features:

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent DFTB, J. Chem. Theory Comput. 11, 157-167
DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium, J. Chem. Theory Comput. 11, ASAP (2015)
DFTB Parameters for the Periodic Table: Part 1, Electronic Structure, J. Chem. Theor. Comput. 9, 4006-4017 (2013)
NEGF: Electromechanics in MoS2 and WS2: nanotubes vs. monolayers, Scientific Reports 3, 2961 (2013)

Free 30-day DFTB trial

Convince yourself that our density-functional based tight-binding and density functional theory codes will advance your research efforts: please request a free trial. You can evaluate our fully functional, complete molecular modeling package, including DFTB, for 30 days on any machine at your organization. During your trial, you will receive full support with answers to any question or problems you encounter.
If you have any other questions about DFTB or our computational chemistry suite in general, please e-mail us.

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