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

Organic/biogological 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.

Mio-set extended with phosphorous 2011-09-16

The mio set had been extended with phosphorous by the group of M. Elstner in Karlsruhe. The P-interactions are not as universal as other interactions in the mio-set, but are still applicable for a wide range of problems. See the description of the mio-1-1 set for details.

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