Basic hurdles in materials modelling, such as access to experimental raw data, thwart fast progress. Governmental and grass-roots initiatives have stepped up to help overcome current limitations.
Angelos Michaelides, Professor in Theoretical Chemistry at University College London (UCL) and co-director of the Thomas Young Centre (TYC), explains to Nature Materials the challenges in materials modelling and the objectives of the TYC.
Materials simulations have become a dominant force in the world of science and technology. The intellectual challenges lying ahead to sustain such a paradigm shift are discussed.