✦ LIBER ✦

A simple non-local FSGO pseudopotential for first-row atoms

✍ Scribed by Wolfgang Gründler; Peter Walther

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 324 KB
Volume: 150
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80041-1

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✦ Synopsis

A non-local core pseudopotential has been applied within a basis offloating spherical Gaussian orbitals (FSGO) to neutral and charged atoms and small molecules containing first-row cores. IIydrides with lone-pair valence orbitals were examined without variational collapse. The results for the valence-shell energy, molecular structure and electron distribution agree much better with full FSGO calculations than those from any previous pseudopotential. For Li-and Be-like systems the FSGO valence-shell energies do not differ significantly from the corresponding valence-shell energies at the Hartree-Fock level.

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✍ Sid Topiol; Alex Zunger; M.A. Ratner 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 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