Fine-grained optimization method for crystal structure prediction
نویسندگان
چکیده
منابع مشابه
Tetrahedron-tiling method for crystal structure prediction
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal structure prediction remains a challenging problem that demands large computational resources. Here we propose an efficient approach for first-principles crystal ...
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ژورنال
عنوان ژورنال: npj Computational Materials
سال: 2018
ISSN: 2057-3960
DOI: 10.1038/s41524-018-0090-y