The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3
First-order gradient correction for the exchange-energy density functional for atoms
β Scribed by Zhongxiang Zhou; P. K. Chattaraj; Robert G. Parr; Chengteh Lee
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 351 KB
- Volume
- 84
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
A simple model is studied for the atomic exchange energy density functional, which is based on the exponential decaying feature of the density and the FermiαAmaldi model for exchange correlation. The model is exact for hydrogen-like atoms. It is shown to provide a reasonable approximation for many-e
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