Welcome to DFTB!

This site contains some information about the Density Functional based Tight Binding (DFTB) method. If you want to know more about this fast and efficient quantum mechanical modelling method, you should read this short description about DFTB and eventually some references about the method and its applications.

The DFTB method has several implementations. For a (non complete) list of the available codes, see the implementations subpage.

If you are looking for parameters (Slater-Koster files), you can download various parameter sets for DFTB+ and all other DFTB-implementations using the same SK-file format.

Update of the pbc, matsci and rare sets 2010-04-08

The pbc, the matsci and the rare sets have been updated. One of the files in the pbc set had a formal incompatibility, which is detected by recent DFTB+ versions. (The incompatibility does not effect any physical results.) In the matsci set, the interactions involving boron have been updated as the appropriate SK-files contained wrong repulsives. The rare set contained the SK-files with the f-electrons in the wrong format, which have been also fixed now. Please use for those three sets the updated versions!

New set for Ti and TiO2 with organic molecules 2010-01-25

The new parameter set tiorg had been published. The new set was developed in Bremen (BCCMS) and extends the current mio set with Ti. The set was created to enable a good description of the following systems with DFTB: bulk Ti, bulk TiO₂, TiO₂ surfaces, interaction between the various TiO₂ structures and organic molecules, and Ti in biological systems. It should be preferred over the trans3d set for systems containing non-molecular Ti or TiO₂. [Details...]

New set for various problems in materials science 2010-01-25

The Theoretical Chemistry group at the Technical University of Dresden made its SK-set for various problems in materials science via DFTB.ORG available. The set contains SK-files for describing alumina, gibbsite, zeolites, imogilite nanotubes, phosphonic acids on BaTiO surfaces, DNA on TiO₂ tubes, BN, B-O-C-H frameworks and some other systems. For details please check the page of the matsci set.

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