منابع مشابه
Ab initio random structure searching.
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT, which we call a...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2011
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/23/5/053201