Predicting new materials and their properties with supercomputers:
the example of perovskites
Prof. Silvana Botti
Friedrich-Schiller Universität Jena
Can new photovoltaic absorbers with optimized properties be designed using supercomputers?
Taking the example of the search of new perovskites, I will show you that the answer is yes, and I will explain how first-principles calculations can efficiently speed up the discovery of new materials.
The powerful combination of theoretical spectroscopy, high-throughput density functional theory calculations, structural prediction and machine learning can at last provide a precious guide to experimentalists in the search of new materials.