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Some Restrictions on the Use of Reduced Density Matrices in Atomic Calculations

✍ Scribed by Kijewski, L.; Percus, J.; Pratt, I.; Tranchina, J.

Book ID
115458355
Publisher
The American Physical Society
Year
1970
Tongue
English
Weight
698 KB
Volume
2
Category
Article
ISSN
1050-2947

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πŸ“œ SIMILAR VOLUMES

Analysis of reduced density matrices in
Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree–Fock approximation
✍ Gunnar Sperber πŸ“‚ Article πŸ“… 1971 πŸ› John Wiley and Sons 🌐 English βš– 717 KB

## Abstract The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree–Fock approximation. The use of single Slater‐type orbitals for the free atoms is also discussed.

The use of pseudopotentials within local
The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row
✍ Sid Topiol; Alex Zunger; M.A. Ratner πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 460 KB

The use ofa pseudopotential to replace the core electron density within electronic structure calculations of Kohn-Sham type is proposed. An heuristic derivation of such a potential is given. Within the local exchange-correlation scheme, the pseudopotential employed is precisely equivalent to solving