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Polynomial and Padé Representations for the Kinetic Component T c [ρ] of the Correlation Energy Density Functional
Author(s) -
Liu Shubin,
Karasiev Valentin,
LópezBoada Roberto,
De Proft Frank
Publication year - 1998
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(1998)69:4<513::aid-qua8>3.0.co;2-y
Subject(s) - kinetic energy , polynomial , energy (signal processing) , ion , chemistry , molecule , field (mathematics) , simple (philosophy) , computational chemistry , component (thermodynamics) , atomic physics , thermodynamics , mathematics , physics , quantum mechanics , mathematical analysis , pure mathematics , philosophy , epistemology
Polynomial and Padé representations of the kinetic energy component T c [ρ] of the correlation energy density functional E c [ρ] are presented in this article. Two approximate local formulas similar to the Wigner form for E c [ρ] are investigated for T c [ρ]. Applications of these formulas along with their two polynomial counterparts are carried out for atoms, ions, and a few simple molecules. Numerical predictions of T c values are made for these species. Both Hartree–Fock and self‐consistent‐field densities are used in their evaluations. Recommended at this time is the two‐parameter Padé [0, 1] formula T c [ρ]=∫ a 0 ρ/(1+ b 0 ρ −1/3 ) d r , with a 0 =0.1658 and b 0 =6.102 (atomic units). © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 513–522, 1998