BIRS Workshop Lecture Videos
Dense periodic packings in the light of crystal structure prediction Torda, Miloslav
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.
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