Ab initio random structure searching for battery cathode materials
نویسندگان
چکیده
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: The Journal of Chemical Physics
سال: 2021
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0049309