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Colloquium:Materials discovery and scientific design by computation: what does it take?

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Giulia Galli, University of Chicago
When
30 November 2017 from 4:00 PM to 5:00 PM
Where
117 Osmond Laboratory
Contact Name
Jorge Sofo
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Substantial progress has been made in the last three decades in understanding and predicting the fundamental properties of materials and molecular systems from first principles, employing electronic structure methods and atomistic simulations. Using specific examples of nanostructured solids and spin defects, I will discuss some of the major challenges involved in enabling scientific discoveries by computation, including collection, verification and validation of data generated by simulations. I will also discuss theoretical and algorithmic advances required to broaden the scope of properties accessible by current ab initio simulations. 

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