DFTB+ general package for performing fast atomistic simulations
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DFTB+: general package for performing fast atomistic calculations

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 project is hosted on github.

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

Information on the compiling, testing and installation of DFTB+ is given in the file INSTALL.rst in this directory.

If you wish to contribute to the project, please check the CONTRIBUTING.rst file for guide lines.