DFTB+ simulation package


DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical atomistic 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+ 24.1 released


DFTB+ 24.1 had been released. The new release contains a conical intersection finder and a few bug fixes.

DFTB+ 23.1 released


DFTB+ 23.1 had been released. The new release contains a few new features, including the possibility to calculate non-adiabatic coupling vectors, and some minor bug fixes.