Welcome to DFTB!

Some nice picture

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 academic, educational and non-profit research.  For commercial usage please contact us directly.

Organic/biological set for DFTB3 extended 2014-04-10 

The new biological/organic Slater-Koster set 3ob had been extended with the elements P and S.

Organic/biological set for DFTB3 available 2013-01-15 

The new biological/organic Slater-Koster set 3ob is available. It supersedes the mio set. The repulsives had been fitted using the DFTB3 approach (third order DFTB + damped gamma functional).

New set for boron 2012-07-18 

A new set (borg) had been uploaded, which contain boron-boron and boron hydrogen interactions.