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About DFTB+

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method. The development is supported by various groups, resulting in a code which is probably the most versatile DFTB-implementation, with some unique features not available in other implementations so far.


DFTB+ offers an approximate density functional theory based quantum simulation tool with functionalities similar to ab initio quantum mechanical packages while being one or two orders of magnitude faster. You can optimize the structure of molecules and solids, you can extract one electron spectra, band structures and various other useful quantities. Additionally, you can calculate electron transport under non-equilibrium conditions.


DFTB+ is developed by several groups around the world. The development activities are coordinated in the Bremen Center of Computational Materials Science (Bremen, Germany).

We also use third party libraries (partially modified by us) for some specific tasks. Please see the manual and/or the download area for further information about them.