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SUMMARY:The Times They Are a-Changin': A New Age for Computational Materia
 ls Science
DTSTART:20170413T160000
DTEND:20170413T170000
DTSTAMP:20260429T133324Z
UID:e7a442d198982a7dfe589cedae8b287d7a21cbb9aabf7c1130400e88
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Nicola Marzari\nLaboratory of theory and simulation of m
 aterials (THEOS)\, and\nNational Centre for Computational Design and Disco
 very of Novel Materials (MARVEL)\, EPFL Lausanne\nChE-602 - Recent Events 
 in Energy seminar series\n\nThe last 30 years have seen the steady and exh
 ilarating development of powerful quantum simulation techniques\, often ba
 sed on density-functional theory\, to understand\, predict\, or even desig
 n the properties of complex molecules or materials. Since these simulation
 s are performed without any experimental input or parameter they can strea
 mline\, accelerate\, or replace actual physical experiments. This is a far
 -reaching paradigm shift\, substituting the cost- and time-scaling  of br
 ick-and-mortar facilities\, equipment\, and personnel with those\, very di
 fferent\, of computing engines.\n \nNevertheless\, computational science 
 remains anchored to a renaissance model of individual artisans gathered in
  a workshop\, under the guidance of an established practitioner. Great ben
 efits could follow from rethinking such model\, while adopting concepts an
 d tools from computer science for the automation\, management\, preservati
 on\, analytics\, and dissemination of these computational efforts.\n \nI 
 will offer my perspective on the current state-of-the-art in the field\, i
 ts power and limitations\, the role and opportunities of high-throughput c
 omputing\, and some examples that hint at the novel approaches that are em
 erging.\n 
LOCATION:Zeuzier https://www.google.com/maps/place/EPFL+Valais+Wallis/?ref
 =zeuzier
STATUS:CONFIRMED
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