DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical simulations similar to density functional theory but in an approximate way, typically gaining around two orders of magnitude in speed. (See About DFTB+ for further details.)

You can use DFTB+ either as a standalone application or embed it into your own academic or commercial simulation package as a library.

DFTB+ is free software licensed under the GNU Lesser General Public License.

DFTB+ 19.1 released2019-07-01 

We are proud to announce the next stable release:DFTB+ 19.1. It contains major improvements including (among others) faster and better-scaling parallel solvers, GPU acceleration, non-equilibrium Greens's function transport and embedding, faster TD-DFTB excited state calculations, hybrid functional calculations and the possibility to compile DFTB+ as a library and to embed it into other simulation packages.

DFTB+ 18.2 released2018-08-19 

The next stable release of DFTB+ (Release 18.2) is available for download now. This release contains mostly bug-fixes, especially for the erroneous calculation of the LJ-type dispersion for periodic systems. Have a look on the Change Log for further details.

DFTB+ 18.1 released2018-03-02 

After eight months of hard work, we are pleased to announce the next release of DFTB+. Release 18.1 contains several new features and improvements. Most notably the code has been MPI-parallelised, enabling you to now also model large systems efficiently with DFTB+ on massively parallel systems and compute clusters. We hope you will continue to find DFTB+ useful for your scientific research. As always we are looking forward to your feedback, suggestions and contributions.