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New functionals for correlation energy deduced in the framework of the correlation factor approach

✍ Scribed by F. Moscardó; A. J. Pérez-Jiménez

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
192 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

The general characteristics of two-body density functionals TBDF are explored and two new correlation energy functionals are derived using the correlation factor approach. The optimization of the parameters entering the above functionals requires exact and accurate Ž . atomic correlation energies ACE . We revised the ACE values in the literature and obtained a new set of ''exact'' ACE for atoms with 2 F Z F 10. Unfortunately, there exist some inaccuracies in the ACE values of the second-row atoms, which make unsuitable the inclusion of them in the optimization. The ACE calculated for the first period with the above functionals, using the optimized sets of parameters, are in excellent agreement with the exact ones, while the corresponding values calculated for the second-row atoms are between the precision margins estimated by us for the exact values.

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