Software

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.

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. Please refer to the official software site : https://dftbplus.org/

DFTB+