✦ LIBER ✦

Theoretical basis for semi-empirical pseudopotentials

✍ Scribed by Karl F. Freed

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 883 KB
Volume: 29
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)80153-3

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✦ Synopsis

It is shown that additional,"correIation" effects are incorporated into semi-empirical model pseudopoicntiais bccause the traditional equations for the theoretical pseudopotentids arc generally based upon a frozen core appro.xirnation. We derive the exact effective valence electron eqktions that are being hick& by the model potentials. It is shown how the energy dependence of model pseudopotent~a~s is partly a reflection'of core polarization effects ffiat are absent in the usual theoretical psaudopotentials, and we comment on possible nonadditivity effects that correct for the assumed decomposition of many-electron pseudopotentials into those for oneelectron uses.

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