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Universal density functional approach to the calculation of correlation energies of atoms
Author(s) -
Ghosh Swapan K.,
Samanta Alok,
Deb B. M.
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)62:5<461::aid-qua2>3.0.co;2-u
Subject(s) - electronic correlation , density functional theory , correlation , orbital free density functional theory , harmonic oscillator , atomic physics , energy (signal processing) , hybrid functional , energy functional , quantum mechanics , chemistry , electron density , electron , physics , statistical physics , mathematics , geometry
A new local density functional approach for the calculation of correlation energies of many‐electron atomic systems is proposed by using the exact results for the correlation energy of a two‐electron system bound by a harmonic oscillator external potential. This is motivated by the fact that the correlation energy is a universal functional of the electron density, and the form of this functional is independent of the external potential. The calculated numerical results for the correlation energies show very good agreement with the standard values reported in the literature. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 461–465, 1997