کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5394892 | 1505650 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Equations of state in solids: Fitting theoretical data, possibly including noise and jumps
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
An analytical equation of state is commonly fitted to the energy versus volume theoretical data to determine the equilibrium properties and obtain derivatives. A weighted average of polynomials is shown to extract optimally the information contained in the data set and provide conservative and meaningful error bars. The fitting becomes problematic when the data contains noise and small jumps. We examine some techniques that can detect and deal with those problems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 111-115
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 111-115
نویسندگان
Alberto Otero-de-la-Roza, V´ıctor Luaña,