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SUMMARY:From atomic environments to meso-scale structures: mapping complex
 ity in materials
DTSTART:20160210T161500
DTSTAMP:20260414T233445Z
UID:f0b45b9e1357906ed75fdd6a1763f1b803d7eefd4d10923a96b80897
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Michele Ceriotti\, Laboratory of Computational Science a
 nd Modelling\, EPFL\nSeminar of Numerical Analysis\nAtomistic computer sim
 ulations give access to increasingly accurate and predictive modelling of 
 materials\, chemical and biochemical compounds. As more complex systems be
 come amenable to computation\, the sheer amount of data produced by a simu
 lation\, as well as its intrinsic structural complexity\, make it harder t
 o extract physical insight from modelling.\nHere I will discuss two differ
 ent approaches to use a computer to assist in the analysis of a simulation
 : using machine- learning techniques to recognize recurring structural pat
 terns in a material\, and non-linear dimensionality reduction methods to a
 utomatically coarse-grain a high-dimensional description of structural lan
 dscapes. These techniques simplify and streamline the analysis of atomisti
 c simulations\, and provide effective structural descriptors that can be u
 sed to accelerate the exploration of free-energy landscapes\, making pheno
 mena that happen on longer time scales accessible to simulation.\nI will a
 lso briefly discuss how to build a robust\, effective metric to compare mo
 lecules and condensed-phase structures\, and how this can be used to repre
 sent large databases of compounds\, and to machine-learn their physical-ch
 emical properties.\nBio: In autumn 2013 Michele Ceriotti joined the depart
 ment of Materials Science at EPFL\, establishing the Laboratory of Computa
 tional Science and Modeling (COSMO).\nHis research spans different classes
  of compounds\, including hydrogen-bonded compounds\, metals and materials
  for energy applications\, with the goal of increasing both the predictive
  and interpretative power of computer simulations when it comes to underst
 anding the relationships between structure and properties of materials.
LOCATION:MA A3 31 http://plan.epfl.ch/?zoom=20&recenter_y=5864114.95885&re
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STATUS:CONFIRMED
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