Title	Dense periodic packings in the light of crystal structure prediction
Creator	Torda, Miloslav
Publisher	Banff International Research Station for Mathematical Innovation and Discovery
Date Issued	2019-10-03T12:21
Description	One of the methods in the design of new materials is to predict the crystal structure of a new compound from itâ s molecular composition. This process involves generating many hypothetical structures based on lattice energy optimization. A different approach based only on the geometry of a molecule with itâ s potential to speed up classical crystal structure prediction computations will be presented. Our preliminary results with regard to the periodic packing of a geometric representations of the pentacene molecule using Monte-Carlo molecular dynamic simulations will be also shown. Limitations and downsides of presented approach will be discussed, and future directions will be proposed.
Extent	43.0 minutes
Subject	Mathematics; Convex and discrete geometry; Statistical mechanics, structure of matter; Discrete mathematics
Type	Moving Image
File Format	video/mp4
Language	eng
Notes	Author affiliation: University of Liverpool
Series	BIRS Workshop Lecture Videos (Oaxaca de Juárez (Mexico))
Date Available	2020-04-01
Provider	Vancouver : University of British Columbia Library
Rights	Attribution-NonCommercial-NoDerivatives 4.0 International
DOI	10.14288/1.0389710
URI	http://hdl.handle.net/2429/73879
Affiliation	Non UBC
Peer Review Status	Unreviewed
Scholarly Level	Graduate
Rights URI	http://creativecommons.org/licenses/by-nc-nd/4.0/
Aggregated Source Repository	DSpace

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Dense periodic packings in the light of crystal structure prediction Torda, Miloslav

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