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.
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.
New set for Zn and ZnO with organic molecules 2009-04-02
The new parameter set znorg had been published. The new set was developed in Bremen (BCCMS) and extends the current mio set with Zn. The set was created to enable a good description of the following systems with DFTB: bulk Zn, bulk ZnO, ZnO surfaces and nanowires, interaction between the various ZnO structures and organic molecules, and Zn in biological systems. [Details...]