Non-local exchange and local Coulomb correlation energy density functionals for finite many-electron systems
✍ Scribed by O.V. Gritsenko; A. Rubio; L.C. Balbás; J.A. Alonso
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 487 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A new non-local exchange energy functionalE,[ n] is developed within the weighted density approximation (WDA) and a local Coulomb correlation energy functional EJn] is developed within the local density approximation (LDA) for the calculation of ground state energies. Both fimctionals include novel forms of the pair-correlation functions governing the size and shape of the Fermi and Coulomb holea Self-consistent calculations for noble gax atoms show that the present approach provides a substantial improvement compared to the commonly used LDA functionals for finite systems, and is promising for molecules and clusters.