Efficient Method for Predicting Crystal Structures at Finite Temperature: Variable Box Shape Simulations
نویسندگان
چکیده
منابع مشابه
Efficient method for predicting crystal structures at finite temperature: variable box shape simulations.
We present an efficient and robust method based on Monte Carlo simulations for predicting crystal structures at finite temperature. We apply this method, which is surprisingly easy to implement, to a variety of systems, demonstrating its effectiveness for hard, attractive, and anisotropic interactions, binary mixtures, semi-long-range soft interactions, and truly long-range interactions where t...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2009
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.103.188302