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SUMMARY:IMX Talks - Seminar on machine-learning interatomic potentials by 
 Miguel Caro
DTSTART:20210603T103000
DTEND:20210603T113000
DTSTAMP:20260407T002905Z
UID:3109789343c85e622cd22c9f9bdf521b50458f3ae361032bcbb98f4e
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Miguel Caro\, Aalto University\nCarbon (nano-)materials ar
 e used in a myriad of applications because of their extreme and diverse pr
 operties. At the root of this diversity of properties is the ability of ca
 rbon to form different kinds of chemical bonds\, even in elemental form. F
 unctionalization of carbon\, e.g.\, by decorating carbon surfaces with dif
 ferent CHO(N)-containing chemical motifs\, can further widen tthe range of
  properties and applications\, in particular in electrochemistry and elect
 rocatalysis. To simulate the atomic structure of carbon materials reliably
  an accurate method is required\; because many of these carbon materials a
 re disordered\, this method also needs to be computationally affordable (t
 o accommodate large simulation boxes). The emergence of machine learning (
 ML) potentials in the last decade has made it possible to bridge this gap 
 between speed and accuracy and opened the door for achieving unprecedented
  level of detail in nanocarbon simulation. In this talk Dr. Caro will disc
 uss how we have used ML potentials and related techniques to carry out pre
 dictive studies on the structure and properties of carbon materials\, espe
 cially amorphous carbon\, and the latest developments in addition of van d
 er Waals corrections to ML potentials and prediction of x-ray spectroscopy
 \, both with application to carbon materials.
LOCATION:https://epfl.zoom.us/j/62425350362?pwd=V0wySThTckZKRGY0Y01RM0hIS1
 dMdz09#success
STATUS:CONFIRMED
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