IntroductionΒΆ

These worked examples use the quantum mechanical atomistic software DFTB+ which is available from github. Compiled versions of the code are also available from the DFTB+ website.

These recipes also require the mio and tiorg Slater-Koster data sets which are available from dftb.org. The conversion scripts from the dptools package, which can be obtained from the DFTB+ website, are also useful.