A kinetic energy analysis of total energy differences in 115 atomic multiplet states is presented. We show by numerical restricted Hartree-Fock calculations that there is a reasonably accurate linear relationship between the kinetic energy of the electrons in open subshells and the total energy with
Kinetic energy analysis of atomic multiplets
โ Scribed by Toshikatsu Koga, Takato Takagi, Ajit J. Thakkar
- Book ID
- 120750005
- Publisher
- Springer
- Year
- 1996
- Tongue
- English
- Weight
- 332 KB
- Volume
- 93
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
hiinimum kinetic energy deorthogonalization leads to valence atomc orbit& whose kinetic energy is a simple function of tile orbital \_GI~~US, R;; l/Ri' (ill/fli), and the angular momentum quantum number, 1. We recently proposed [l] a minimum kinetic energy modification of the Raffenetti-Ruedenberg
It IS dcmonstratcd th.!t the ground-state atomic kinetic energy functlonal T[p] , wluxe p is the electron density, can bc computed to surprrsing accuracy from the truncated gradient cupanslon: T[p] = To[pJ + Tz [p] f Tq[pj, wrth To[p] = 1\_:(3n2)2'3 1~"~ dT. Tz[P] = +2 JW/J)~P-~ dr, and 'T,4 [p] giv