Increasing the effectiveness of evolutionary crystal structure prediction using fingerprint function
نویسندگان
چکیده
منابع مشابه
USPEX - Evolutionary crystal structure prediction
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 fi...
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The high-pressure behavior of zinc carbonate ZnCO3 has been investigated using universal structure prediction method together with the density functional theory. In order to explore all possible structures under pressure, separate calculations at high pressure are done here with increasing number of formula units in the unit cell. Two pressures induced phase transitions were considered. The fir...
متن کاملHow evolutionary crystal structure prediction works--and why.
Once the crystal structure of a chemical substance is known, many properties can be predicted reliably and routinely. Therefore if researchers could predict the crystal structure of a material before it is synthesized, they could significantly accelerate the discovery of new materials. In addition, the ability to predict crystal structures at arbitrary conditions of pressure and temperature is ...
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Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004-2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit c...
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The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the po...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2008
ISSN: 0108-7673
DOI: 10.1107/s0108767308093380