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This Focus issue discusses current capabilities and challenges of materials modelling, which provides fundamental insight into materials' properties and may help to accelerate the translation of basic materials research to manufacturing.
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.