News
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.
New set for Zn and ZnO with organic molecules 2009-04-02
The new parameter set znorg had been published. The new set was developed in Bremen (BCCMS) and extends the current mio set with Zn. The set was created to enable a good description of the following systems with DFTB: bulk Zn, bulk ZnO, ZnO surfaces and nanowires, interaction between the various ZnO structures and organic molecules, and Zn in biological systems. [Details...]
New set for Eu in GaN 2008-11-12
A new parameter set (rare) for treating Eu in GaN had been uploaded to the web page. Other rare earth elements should follow. The set had been created by Simone Sanna (University of Paderborn, Paderborn, Germany).