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UID:submissions.pasc-conference.org_PASC21_sess182_post125@linklings.com
SUMMARY:P11 - A Local Environment Descriptor that Combines Topology and Ge
 ometry, for Atom-Resolved Off-Lattice kMC
DESCRIPTION:Poster\n\nP11 - A Local Environment Descriptor that Combines T
 opology and Geometry, for Atom-Resolved Off-Lattice kMC\n\nGunde, Salles, 
 Hemeryck, Martin-Samos\n\nKinetic Monte Carlo (kMC) is a multi-scale compu
 tational approach which simulates evolution of a system by propagating a s
 et of small-scale events, given by their initial and final configurations,
  and a probability of event occurence. A basic process of kMC is to parse 
 the system of simulation and associate possible events from a catalogue of
  events to system sites. The task is to compare the local environment arou
 nd a site to initial configuration of an event. Generally this is done by 
 defining a descriptor function that encodes a local environment in some wa
 y, with various task-depending properties. In this work, a methodology for
  local environment comparison and evaluation is proposed, combining ideas 
 from graph theory and geometry analysis, designed for the task needed in o
 ff-lattice atom-resolved kMC approach. While robust (invariant) at identif
 ication stage, it is able to provide specific reference frame rotation at 
 the stage of kMC event application, and its resolving power can be tuned r
 elatively simply. This descriptor is able to univocally compare local envi
 ronments and to provide atom-resolved feedback, which can potentially be u
 seful for identifying unexplored configurations. This methodology appears 
 as a promising tool for simple characterization and identification of comp
 lex local environments.
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