| Автор | Jianmin Tao |
| Автор | Guobao Li |
| Дата выпуска | 1997-11-01 |
| dc.description | 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. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Relationships between the zeroth-order kinetic and exchange-energy functionals and the average electron density |
| Тип | paper |
| DOI | 10.1088/0031-8949/56/5/004 |
| Electronic ISSN | 1402-4896 |
| Print ISSN | 0031-8949 |
| Журнал | Physica Scripta |
| Том | 56 |
| Первая страница | 430 |
| Последняя страница | 432 |
| Аффилиация | Jianmin Tao; Department of Chemistry, Yunnan Normal University, Kunming, Yunnan 650092, P.R. China |
| Аффилиация | Guobao Li; Department of Chemistry, Yunnan Normal University, Kunming, Yunnan 650092, P.R. China |
| Выпуск | 5 |
