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SUMMARY:Discovering new materials by detecting modules in atomic networks 
 - Sebastian Ahnert
DTSTART:20200511T153000Z
DTEND:20200511T160000Z
UID:TALK141964@talks.cam.ac.uk
CONTACT:Bingqing Cheng
DESCRIPTION:We introduce a computational method to reduce the complexity o
 f atomic configuration space by systematically recognising hierarchical le
 vels of atomic structure\, and identifying the individual components. Give
 n a list of atomic coordinates\, a network is generated based on the dista
 nces between the atoms. Using the technique of modularity optimisation\, t
 he network is decomposed into modules. This procedure can be performed at 
 different resolution levels\, leading to a decomposition of the system at 
 different scales\, from which hierarchical structure can be identified. By
  considering the amount of information required to represent a given modul
 ar decomposition we can furthermore find the most succinct descriptions of
  a given atomic ensemble. Our straightforward\, automatic and general appr
 oach is applied to complex crystal structures. We show that modular decomp
 ositions of these structures vastly simplifies configuration space\, which
  in turn can be use in discovery of novel crystal structures\, and opens u
 p a pathway towards accelerated molecular dynamics of complex atomic ensem
 bles. The power of this approach is demonstrated by the identification of 
 a possible allotrope of boron containing 56 atoms in the primitive unit ce
 ll\, which we uncover using an accelerated structure search\, based on a m
 odular decomposition of a known dense phase of boron\, γ-B28.
LOCATION:virtual ZOOM meeting ID: 263 591 6003\, https://zoom.us/j/2635916
 003
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