Critical analysis of the Colle-Salvetti wave-function functional of the density

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 60, Issue 5, 1999, Pages 4135-4139

  Singh, Ranbir ^a   Massa, Lou ^a   Sahni, Viraht ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001666383     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.60.4135     Document Type: Article

References (28)

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28. Since the CS empirical formula has been fit to the exact He atom correlation energy, it incorporates part of the correlation–kinetic energy, as does the LYP functional that follows from it. However, a separation into the Coulomb correlation and correlation–kinetic components is not made in either case. As is evident from Eqs. (7) and (8) such a separation is inherently possible. Furthermore, the Slater determinant reference state need not be Hartree-Fock, but could be based on orbitals that incorporate correlations beyond those of the Pauli exclusion principle. This would lead to an equation similar to Eq. (12) but based on orbitals that deliver the exact density (Formula presented)