Video: Computational Discovery in the 21st Century

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In this video from PASC17, Nicola Marzari from EPFL presents: Computational Discovery in the 21st Century.

“The last decades have seen the steady and exhilarating development of powerful quantum simulation tools to describe matter at the microscopic scale. Since these simulations are performed without any experimental input or parameters, they can accelerate or replace actual physical experiments. This is a far-reaching paradigm shift, substituting the cost- and time-scales of brick-and-mortar facilities with those, very different, of computing engines. In fact, these days most countries are investing in “materials genome initiatives” aimed at accelerating the discovery of novel materials using quantum simulations, with a focus on solving our most pressing societal problems – from solar energy harvesting to transportation to information-and-communication technologies.”

The talk offers a perspective on the current state-of-the-art in the field, its power and limitations, and on the role and opportunities for novel models of doing computational science – leveraging big data or artificial intelligence – to conclude with some examples on how quantum simulations are accelerating our quest for novel materials and functionalities.

Nicola Marzari holds a degree in physics from the University of Trieste (1992) and a PhD in physics from the University of Cambridge (1996). He moved to the US in 1996, first as a NSF postdoctoral fellow at Rutgers University (1996-98) and then as a research scientist at the Naval Research Laboratory (1998-99) and at Princeton University (1999-01). In 2001 he was appointed assistant professor of computational materials science at the Massachusetts Institute of Technology, where he was promoted to associate professor in 2005 and to the Toyota Chair of Materials Engineering in 2009. In 2010 he joined the University of Oxford as its first Statutory (University) Professor of Materials Modelling and director of the Materials Modelling Laboratory. He moved to EPFL in 2011, as chair of Theory and Simulation of Materials; from 2014 he also directs the MARVEL National Centre of Competence in Research on Computational Design and Discovery of Novel Materials.

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