dftbplus

DFTB+: Package for performing fast atomistic simulations

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. DFTB+ can be used either as a standalone application or embeded it into other academic or commercial simulation packages as a library.