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Singularities in the Density Gradient

✍ Scribed by Jae Ryong Kweon; R. Bruce Kellogg

Book ID
105760957
Publisher
Springer
Year
2005
Tongue
English
Weight
146 KB
Volume
8
Category
Article
ISSN
1422-6928

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It is shown, by calculations in He and Ne with HF densities, that the improvement obtained when gradient corrections are added to the iocal approximation to the kinetic enegg, arises from a detailed improvement in the kinetic energy density. Approximate energy density functionals [l] have