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Forces and atomic relaxation in density functional theory with the pseudopotential self-interaction correction

✍ Scribed by Wierzbowska, Małgorzata; Majewski, Jacek A.


Book ID
111926973
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
273 KB
Volume
84
Category
Article
ISSN
1098-0121

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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