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Local density approximation versus generalized gradient approximation:: full charge density study of the atomic volume of the light actinides

✍ Scribed by L Vitos; J Kollár; H.L Skriver


Book ID
117624422
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
79 KB
Volume
271-273
Category
Article
ISSN
0925-8388

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A theoretical study of rare-gas diatomic
✍ David C. Patton; Mark R. Pederson 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 223 KB 👁 2 views

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