ISSN:
0020-7608
Schlagwort(e):
density functional theory
;
correlation energy
;
kinetic energy
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Polynomial and Padé representations of the kinetic energy component Tc[ρ] of the correlation energy density functional Ec[ρ] are presented in this article. Two approximate local formulas similar to the Wigner form for Ec[ρ] are investigated for Tc[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 Tc 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 Tc[ρ]=∫a0ρ/(1+b0ρ-1/3) dr, with a0=0.1658 and b0=6.102 (atomic units). © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 513-522, 1998
Zusätzliches Material:
8 Tab.
Materialart:
Digitale Medien
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