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Report on Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials

Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials

ICTP, Trieste, 14-18 January 2019

Final report

Thanks to enormous progress in computing power and in algorithm development, we are now closer to being able to predict the crystal structure of any material from the simple knowledge of its composition. This is the first necessary step for predicting in silico the property of a material, and planning modifications that could improve these properties. A critical discussion of the algorithms developed in the last years for the “in silico” prediction of crystal structures was the main theme of a workshop that took place at the Abdus Salam International Centre for Theoretical Physics (ICTP), in Trieste, Italy,  from 14 to 18 January 2019. The event, titled “Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials”, focused in particular on approaches based on molecular modeling and was an opportunity to celebrate 2019 as the International Year of the Periodic Table, since crystal structure prediction is rooted in a deep knowledge of the properties of the atoms, and, in turn, numerous discoveries made with the help of crystal structure prediction, reveal new (often completely unexpected) sides of the behavior of the atoms. The Workshop was directed by the A. Laio, G. Desiraju, A. Oganov, and S. Scandolo. It was divided in two parts: the first three days were dedicated to an in-depth and critical discussion of the methods, with talks given by world experts in the field. The last two days were devoted to “hands-on” computer labs were the younger participants were given the opportunity to learn how to use the most advanced codes for crystal structure prediction, including the “Universal Structure Predictor: Evolutionary Xtallography” (USPEX) and the “Ab initio Random Structure Searching” (AIRSS). Continue reading Report on Workshop on Crystal Structure Prediction: Exploring the Mendeleev Table as a Palette to Design New Materials