Welcome to DFTB!

This site contains some information about the Density Functional based Tight Binding (DFTB) method which is a fast and efficient quantum mechanical simulation method. It is implemented in the DFTB+ program and in several other program packages. For a (non complete) list of the available codes, see the  implementations subpage.

This site also offers parameters (Slater-Koster files) for the DFTB method. They are free for both, non-commercial and commercial research purposes. See the description of the individual sets for details on the licensing conditions.

All SK-sets under Creative Common license 2017-02-22 

The most recent version of each parameterization set on our website have been relicensed under the terms of the Creative Commons Attribution-ShareAlike 4.0 International License. From now on, both, non-commercial and commercial usage is permitted, provided the set authors are attributed and derivative works are distributed under the same license. See the description of the individual sets for further information on the licensing conditions. The access to the relicensed SK-sets does not require a registration any more.

Electronic parameters for accurate Si band structure 2016-07-07 

The set siband contains electronic parameters (no repulsives so far) for accurate description of the band structures of bulk Si, bulk SiO2 and various Si/SiO2 heterostructures.

New sets auorg and magsil available 2016-03-22 

Two new sets are available:

  • auorg: created to describe thiolates on gold clusters
  • magsil: created to describe chrysotile nanotubes