Predicting Polymeric Crystal Structures by Evolutionary Algorithmsa)
نویسندگان
چکیده
Qiang Zhu,1, b) Vinit Sharma,2, c) Artem R. Oganov,1, 3, 4 and Rampi Ramprasad2 Department of Geosciences, Stony Brook University, Center for Materials by Design, Institute for Advanced Computational Science, Stony Brook University, NY 11794, USA Materials Science and Engineering, Institute of Materials Science, University of Connecticut, Storrs, 06626, CT, USA Department of Problems of Physics and Energetics, Moscow Institute of Physics and Technology, 9 Institutskiy lane, Dolgoprudny city, Moscow Region, 141700, Russia Department of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an,710072, China
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Predicting polymeric crystal structures by evolutionary algorithms.
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure gen...
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