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Orbital functional for exchange and correlation: self-interaction correction to the local density approximation

✍ Scribed by J.P. Perdew

Book ID
107732244
Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
407 KB
Volume
64
Category
Article
ISSN
0009-2614

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πŸ“œ 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 πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 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

Further evidence of the conjoint correct
Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals
✍ P. Fuentealba; O. Reyes πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 244 KB

Further evidence is shown that a kinetic energy functional can be used as an exchange energy functional and, conversely, exchange used as a kinetic energy functional, with a proper transformation of energy as a functional of the density. We have used functionals with two adjustable parameters to det