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An alternative self-interaction correction in the generalized exchange local-density functional theory

✍ Scribed by Yufei Guo; M. A. Whitehead

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
705 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 total energy and one-electron eigenvalue of an atom in the LDF and Hartree-Fock (HF) theories are remarkably improved by introducing a self-interaction correction in the LDF theory. An alternative self-interaction correction (ASIC) in the generalized exchange local-density functional (GX-LSD) theory is developed by equalizing the one-electron eigenvalue with the ionization potential of the corresponding orbital. The ASIC is subsequently applied to some closed-shell atoms and shown to give numerically better results than both the self-interaction corrected (SIC) exchange-only local-spin-density functional theory (SIC-XO-LSD) and the self-interaction corrected GX-LSD theory (SIC-GX-LSD).

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