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Vacancy formation in δ-plutonium: A density-functional study in the generalized gradient approximation

✍ Scribed by Robert, G; Pasturel, A; Siberchicot, B

Book ID
124099798
Publisher
EDP Sciences
Year
2005
Tongue
English
Weight
178 KB
Volume
71
Category
Article
ISSN
0295-5075

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Three popular approximations to density functional theory are used to calculate equilibrium bond lengths, atomization energies, and vibrational frequencies of 10 rare-gas diatomic molecules. We investigated the results for the local density Ž . approximation LDA , the Perdew᎐Wang 91 generalized-grad