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Similarity in atomic structures: searching chemical space and fitting potentials
  Molecular Physics seminar

Wednesday 04 May 2016
from 15:00 to 16:00
at FB41
Speaker : Albert P. Bartók (Cambridge University)
Abstract : I will describe how local atomic structures might be compared quantitatively and automatically using the Smooth Overlap of Atomic Positions kernel, and show how this tool can be used to fit potential energy surfaces based on quantum mechanical data. I will also discuss our recent development, the REMatch kernel, which combines local atomic descriptors to measure the similarity of molecules and bulk structures.

Nordita  | Last modified 29 April 2016 13:05  |  HELP