Predicting polymeric crystal structures by evolutionary algorithms
نویسندگان
چکیده
منابع مشابه
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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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...
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Structural optimization, when approached by conventional (gradient based) minimization algorithms presents several difficulties, mainly related to computational aspects for the huge number of nonlinear analyses required, that regard both Objective Functions (OFs) and Constraints. Moreover, from the early '80s to today's, Evolutionary Algorithms have been successfully developed and applied as a ...
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Since about 10 years ago, computer algorithms are available that can generate probable structures of molecular crystals [1]. Such predictions are important for virtually any scientific research and industrial application that deals with molecular crystals. The modified Monte-Carlo Simulated Annealing method [2] of PI Robert Gdanitz (NCAT, Physics) is, in fact, the first method that allows for a...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4897337