Observable-targeting global cluster structure optimization
نویسندگان
چکیده
منابع مشابه
Observable-targeting global cluster structure optimization.
Traditionally, global cluster structure optimization is done by minimizing energy. As an alternative, we propose minimizing the difference between actual experimental observables and their simulated counterparts. To validate and explain this approach, test cases for small clusters are shown. Additionally, an application to real-life data for a larger cluster illustrates the advantages of this m...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2015
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c5cp01910a