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Materials Discovery by Computation – a Revolution Still in the Making

aba274c131In this video from the PASC15 conference in Switzerland, Giulia Galli from the University of Chicago presents: Materials Discovery and Scientific Design by Computation: a Revolution Still in the Making.

The need of advanced materials for sustainable energy resources and next generation information technology requires the development of integrated scientific strategies, encompassing theoretical innovations, and computational and laboratory experiments. Substantial progress has been made in the last two decades in understanding and predicting the fundamental properties of materials and molecular systems from first principles, i.e. from numerical solutions of the basic equations of quantum mechanics. However the field of ab initio predictions is in its infancy; some formidable theoretical and computational challenges lie ahead of us, including the collection and use of data generated by simulations. We will describe recent progress and successes obtained in predicting properties of matter by quantum simulations, and discuss algorithmic challenges in connection with the use of evolving high-performance computing architectures. We will also discuss open issues related to the validation of the approximate, first principles theories used in large-scale quantum simulations.

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