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Exact Scaling in the Expansion-Modification System

✍ Scribed by Salgado-García, R.; Ugalde, E.


Book ID
121605346
Publisher
Springer
Year
2013
Tongue
English
Weight
776 KB
Volume
153
Category
Article
ISSN
0022-4715

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In density functional theory (DFT) the exchange-correlation energy has to be approximated. One of the most widely used approximations to the correlation component, the Lee-Yang-Parr (LYP) functional does not obey nonuniform scaling requirements. We propose a modifying function that makes this functi