Article ID Journal Published Year Pages File Type
5394892 Computational and Theoretical Chemistry 2011 5 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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