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The First-Principles Calculation of the Norm-Conserving Non-Local Singular Atomic Pseudopotentials

✍ Scribed by E. V. Chulkov; I. Yu. Sklyadneva; V. E. Panin

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
551 KB
Volume
121
Category
Article
ISSN
0370-1972

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πŸ“œ SIMILAR VOLUMES

A first-principle pseudopotential calcul
A first-principle pseudopotential calculation of the (ns) energy levels of the K atom. II.
✍ P. Csavinszky; R. Hucek πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 430 KB

## Abstract We have calculated the energies of the (7__s__) and (8__s__) states of the valence electron in the K atom by making use of a pseudopotential based on recently obtained variational solutions of the Thomas–Fermi (TF) equation for neutral atoms, and positive ions. We have chosen trial wave

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