On Journal of Chemical Information and Modelling, Vicent recently show DFTB method, in particular GFN1-x originally developed by Grimme et al , is very promising in predicting the the structures and electronic properties of halide perovskites.

The method perfectly bridge DFT and MD methods, providing the capacity to simulate eletronic as well as dynamical properties of this complex materials class, bridging DFT and MD. The full paper can be found //doi.org/10.1021/acs.jcim.1c00432