Relationships between the zeroth-order kinetic and exchange-energy functionals and the average electron density
Jianmin Tao; Guobao Li; Jianmin Tao; Department of Chemistry, Yunnan Normal University, Kunming, Yunnan 650092, P.R. China; Guobao Li; Department of Chemistry, Yunnan Normal University, Kunming, Yunnan 650092, P.R. China
Журнал:
Physica Scripta
Дата:
1997-11-01
Аннотация:
Rigorous upper bounds, for all bound-state systems, for the zeroth-order kinetic and exchange-energy functionals, viz., T<sub>0</sub>[ρ] = 0.3(3π<sup>2</sup>)<sup>2/3</sup>∫ρ<sup>5/3</sup>(r) d<sup>3</sup>r ≤ 0.3(3π<sup>2</sup>)<sup>2/3</sup>N<sup>1/3</sup>⟨ρ⟩<sup>2/3</sup> and |K<sub>0</sub>[ρ]| = 0.75(3/π)<sup>1/3</sup>∫ρ<sup>4/3</sup>(r) d<sup>3</sup>r ≤ 0.75(3/π)<sup>1/3</sup> N<sup>2/3</sup>⟨ρ⟩<sup>1/3</sup>, have been derived (where N is the number of electrons, ρ(r) is the electron density and ⟨ρ⟩ is the average electron density denoted by ⟨ρ⟩ = ∫ ρ<sup>2</sup>(r) d<sup>3</sup>r ). Numerical investigations on these bounds employing Hartree-Fock densities have been carried out for atomic systems. An empirical relationship between the zeroth-order kinetic energy functional and the average electron density for atomic systems has been proposed. Atomic units are used throughout.
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