Interfaces with other codes¶
In this section some of the methods for communication between DFTB+ and external software are discussed. This can be used to improve ease of use and allows you to invoke DFTB+ via software that you may be more more familiar with, such as the Atomic Simulation Environment (ASE) or to access DFTB+ functionality via your own code in languages like Python.
Use of interface communication also offers the possibility of expanding the applications and functionality of DFTB+. For example, DFTB+ can serve as an energy/force engine for an external driver which then could perform calculations like geometry optimisation, coupled quantum / molecular mechanics calculations or more advanced molecular dynamics methods at the DFTB level.