4 First-Principles determination of the structure of magnesium borohydride

As we already pointed out above, this constrained global optimization approach described in the previous chapter is not only for molecular crystals, but also applicable to inorganic crystals with complex ions or clusters. In this chapter, we illustrate this function by an example of predicting energy landscape of Mg(BH$_4$)$_2$, which is a very promising material for hydrogen storage.