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.

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.

Modified N-H and H-H for the mio-set 2011-09-16

The group of M. Elstner in Karlsruhe published some modified interactions for H-H and N-H interactions in the mio set. These interactions are specially tuned for special cases. See the pages of the sets miomod:hh and miomod:nh for details.

Bug fix for SK-set matsci 2011-03-01

A new bug fix for the matsci SK-set had been made available by the set authors. Due to a mistake in the Na-Na interaction file, the number of electrons for systems containing Na was determined incorrectly (the Na atoms were contributing no electrons to the system). Please use the new version of the matsci set, when your system contains Na atoms.

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