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New functionals for correlation energy deduced in the framework of the correlation factor approach
Author(s) -
Moscardó F.,
PérezJiménez A. J.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:2<313::aid-qua14>3.0.co;2-c
Subject(s) - correlation , energy (signal processing) , set (abstract data type) , mathematics , statistical physics , physics , statistics , geometry , computer science , programming language
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 atomic correlation energies (ACE). We revised the ACE values in the literature and obtained a new set of “exact” ACE for atoms with 2 ≤ Z ≤ 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. © 1997 John Wiley & Sons, Inc.