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Accurate Thermochemistry for Large Molecules with Modern Density Functionals Read chapter Read first chapter

2015 | OriginalPaper | Chapter

Judging Density-Functional Approximations: Some Pitfalls of Statistics

Authors : Andreas Savin, Erin R. Johnson

Published in: Density Functionals

Publisher: Springer International Publishing

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Abstract

Density-functional theory (DFT) methods have achieved widespread popularity for thermochemical predictions, which has lead to extensive benchmarking of functionals. While the use of statistics to judge the quality of various density-functional approximations is valuable and even seems unavoidable, the present chapter suggests some pitfalls of statistical analyses. Several illustrative examples, focusing on analysis of thermochemistry and intermolecular interactions, are presented to show that conclusions can be heavily influenced by both the data-set size and the choice of the criterion used to assess an approximation’s quality. Even with reliable approximations, the risk of publishing inaccurate results naturally increases with the number of calculations reported.

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previous chapter Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
next chapter The Ring and Exchange-Ring Approximations Based on Kohn–Sham Reference States
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Metadata
Title
Judging Density-Functional Approximations: Some Pitfalls of Statistics
Authors
Andreas Savin
Erin R. Johnson
Copyright Year
2015
Book
Density Functionals

Print ISBN: 978-3-319-19691-6

Electronic ISBN: 978-3-319-19692-3

Copyright Year: 2015

DOI
https://doi.org/10.1007/128_2014_600

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