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SUMMARY:The Times They Are A-Changin' - Prof. Nicola Marzari\, EPFL
DTSTART:20170302T141500Z
DTEND:20170302T151500Z
UID:TALK68838@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:The last 30 years have seen the steady and exhilarating develo
 pment of powerful quantum-simulation engines for extended systems\, dedica
 ted to the solution of the Kohn-Sham equations of density-functional theor
 y\, often augmented by density-functional perturbation theory\, many-body 
 perturbation theory\, time-dependent density-functional theory\, dynamical
  mean-field theory\, and quantum Monte Carlo.\n\nSince these simulations a
 re performed without any experimental input or parameter they can streamli
 ne\, accelerate\, or replace actual physical experiments. This is a far-re
 aching paradigm shift\, substituting the cost- and time-scaling of brick-a
 nd-mortar facilities\, equipment\, and personnel with those\, very differe
 nt\, of computing engines.\n\nNevertheless\, computational science remains
  anchored to a renaissance model of individual artisans gathered in a work
 shop\, under the guidance of an established practitioner. Great benefits c
 ould follow from rethinking such model\, while adopting concepts and tools
  from computer science for the automation\, management\, preservation\, an
 alytics\, and dissemination of these computational efforts.\n\nI will offe
 r my perspective on the current state-of-the-art in the field\, its power 
 and limitations\, the role and opportunities of high-throughput computing\
 , and some examples that hint at the novel approaches that\, for better or
  for worse\, are emerging.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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