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SUMMARY: Density Embedding Methods: Quality Control and Efficiency for Lar
 ge Metal Clusters - Dr. Judith B. Rommel\, Department of Chemistry\, Unive
 rsity of Cambridge
DTSTART:20150529T131500Z
DTEND:20150529T141500Z
UID:TALK58690@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:Increasingly\, chemical productions and industrial application
 s use computational models\nand predictions based on large data sets to de
 sign new materials. These include highly\nefficient catalysts\, new energy
  sources\, or materials for energy storage.\nEmbedded atom methods (1.\,2.
 ) modified and enhanced over the last decades\, are popular models to desc
 ribe structural\, mechanical\, and thermal properties of large metallic sy
 stems with several thousand atoms due to their scaling in performance comp
 ared to\nfirst-principles calculations. In this presentation I will addres
 s the following questions:\n* Where do several of these models break down\
 , e.g.\, D.G. Truhlar’s Embedded Atom Method and\nM.I. Baskes’ Modifie
 d Embedded Atom Method for H2 on Ni(100)?\n* How can existing models be im
 proved?\n* How can we choose a good model?\n\nI will present alternative w
 ays to explore and assess the quality of models by looking at\nthe analysi
 s of gaussian process visual response surfaces to find parameters as well 
 as the\nuncertainty of parameter set estimations.\nIn future\, similar app
 roaches will increase the credibility of computer simulations and ease\nth
 e judgement of simulation models and methods. Ultimately\, modelling of ma
 terials will\nbe moved to a level where a careful reliability check of the
  simulations goes hand in hand\nwith the design of new optimised catalysts
  and functional materials.\n\n# M.S. Daw and M.I. Baskes. Phys. Rev. Lett.
  50 (17)\, 1285 (1983).\n# M.S. Daw and M.I. Baskes. Phys. Rev. B 29 (12)\
 , 6443 (1984).
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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