DFTB+: general package for performing fast atomistic simulations



DFTB+ is a software package for carrying out fast quantum mechanical atomistic calculations based on the Density Functional Tight Binding method. It can be either used as a standalone program or integrated into other software packages as a library.

The first version 17.1 was released on Jun 16 2017. The Zenodo DOI included here represents all versions of the software, and will always resolve to the latest release.

DFTB+ is released under the GNU Lesser General Public License. Please consult the included LICENSE file for the detailed licensing conditions.

The project is hosted externally on a github/Zenodo integration.
Date made available13 Sep 2019

Cite this

Aradi, B. (Creator), Hourahine, B. (Creator), Pecchia, A. (Creator). (13 Sep 2019). DFTB+: general package for performing fast atomistic simulations10.5281/zenodo.809964