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.

DFTB at the 7th Thai Sommer School on Computational Chemistry 2010-11-29 

The 7th Thai Sommer School on Computational Chemistry was devoted to the Density Funtional based Tight binding method. The invited speakers, all renowned scientists of the DFTB community, presented the theory and the applications of DFTB to the students. Additionally, during the hands on tutorials, the students could try the method (and especially the DFTB+ code) on various actual problems of materials science.

Update of the pbc, matsci and rare sets 2010-04-08 

The pbc, the matsci and the rare sets have been updated. One of the files in the pbc set had a formal incompatibility, which is detected by recent DFTB+ versions. (The incompatibility does not effect any physical results.) In the matsci set, the interactions involving boron have been updated as the appropriate SK-files contained wrong repulsives. The rare set contained the SK-files with the f-electrons in the wrong format, which have been also fixed now. Please use for those three sets the updated versions!

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.