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SUMMARY:Computational Design and Discovery of Novel Materials - Professor 
 Nicola Marzari\, EPFL
DTSTART:20181121T141500Z
DTEND:20181121T151500Z
UID:TALK106594@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Quantum-mechanical simulations have become massively used tool
 s for scientific discovery and technological advancement: thanks to their 
 predictive power they can suggest\, accelerate\, or support actual physica
 l experiments. This is a far-reaching paradigm shift\,\nsubstituting the c
 ost- and time-scales of brick-and-mortar facilities\, equipment\, and pers
 onnel with those\, very different\, of computing engines\, and aiming at u
 nderstanding\, predicting\, or designing the properties and performance of
  novel or complex materials and devices with computer simulations.\n\nI wi
 ll highlight how the convergence of high-performance computing\, high-thro
 ughput computing\, and data analytics is driving a revolution in the effor
 t to discover novel materials with improved properties and performance. I 
 will discuss the software infrastructure required to create\, monitor\, re
 cord\, reproduce\, and disseminate millions of complex calculations\, and 
 illustrate its power and promise with an example dedicated to the discover
 y of two-dimensional materials with novel electronic\, topological\, or ca
 talytic properties.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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