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Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional

✍ Scribed by N. A. Cordero; J. A. Alonso

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 164 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:2<253::aid-qua7>3.0.co;2-v

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✦ Synopsis

We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density Ž . Ž . approximation WSDA symmetrized following the ideas of Przybylski and Borstel PB and the WSDA functional derived from the potential of the latter using the Levy᎐Perdew Ž . LP formula. This symmetrization procedure leads to the proper asymptotic behavior of the exchange᎐correlation potential and, as a consequence, to a good description of the loosely bound extra electron of the negative ion.

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