DFTB+: general package for performing fast atomistic simulations

  • B. Aradi (Creator)
  • Ben Hourahine (Creator)
  • Alessandro Pecchia (Creator)



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 Sept 2019

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