The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row

✍ Scribed by Sid Topiol; Alex Zunger; M.A. Ratner

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 460 KB
• Volume: 49
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80607-6

✦ Synopsis

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 a frozen-core problem; this is quite different from the situation encountered in using pseudopotentials in Hartree-Fock calculations, where additional approximations are involved. Numerical results for several excited and ionic states of first row atoms are given: the errors due to the frozen core are less than 10 -3 hartree.

* Snijders and Baerends [ 121 have very recently proposed ageneralized

Phillips-Kleinmanpseudo