Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 175, Issue 11-12, Pages 713-720Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2006.07.020
Keywords
crystal structure prediction; evolutionary algorithm; Ab initio; free energy
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We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm-USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously finding large sets of competitive metastable structures. Here focus is on implementation and discussion of our method. (c) 2006 Elsevier B.V. All rights reserved.
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