## Abstract We propose a new simple scheme for self‐interaction correction (SIC) of exchange functionals in the density functional theory. In the new scheme, exchange energies are corrected by substituting exchange self‐interactions for exchange functionals in regions of self‐interaction. To classi
✦ LIBER ✦
Self-interaction correction with an explicitly density-dependent functional
✍ Scribed by Hans-Jürgen Unger
- Book ID
- 108442910
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 71 KB
- Volume
- 284
- Category
- Article
- ISSN
- 0375-9601
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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