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The self-interaction error and the description of non-dynamic electron correlation in density functional theory

✍ Scribed by Jürgen Gräfenstein; Dieter Cremer

Publisher
Springer
Year
2009
Tongue
English
Weight
390 KB
Volume
123
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

An alternative self-interaction correcti
An alternative self-interaction correction in the generalized exchange local-density functional theory
✍ Yufei Guo; M. A. Whitehead 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 705 KB

The local-density functional (LDF) theory does not accurately predict the total energy and the orbital energy of an atom, because of the incomplete cancellation of the self-interaction in the Coulomb integral by that in the exchange integral. Recent investigations showed that the agreement of the to