Download DFTB+ 18.1

DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. It is based on the Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been developed for the DFTB framework so far.  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+ 18.1 released 2018-03-02 

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.

DFTB+ 17.1 released 2017-06-16 

We are proud to announce the first LGPL-licensed open source version of DFTB+ (release 17.1). This release marks the beginning of a new era for DFTB+ development. As of today, ten years after the 1.0 release of DFTB+, there are more than two thousand academic groups registered on our website for access to the code. We have received a lot useful feedback and suggestions in those years, helping us to make DFTB+ more robust and user-friendly, and to extend it with a lot of useful features. We would like to thank you all for those contributions!

We think its now time to go even further! The aim is to extend the active community and to make DFTB+ useful for an even broader scientific community in future years. Therefore, we have changed the license of the software to the open source license LGPL, enabling you to

  • obtain and use DFTB+ without any registration process, independent of whether your research is commercial or not,
  • interface and distribute DFTB+ as part of your academic or commercial software package,
  • easily contribute to DFTB+ by using our publicly hosted repository.

We hope, you will continue to find DFTB+ useful for your scientific research, and are looking forward for your feedback, suggestions and contributions.