Several different versions of density functional theory (DFT) that satisfy Hohenberg-Kohn theorems are characterized by different definitions of a reference or model state determined by an N-electron ground state. A common formalism is developed in which exact Kohn-Sham equations are derived for sta
On the correlation energy density functional in momentum space
β Scribed by G.P. Das; S.K. Ghosh; V.C. Sahni
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 212 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
It is shown that a generalization of the Fourier convolution theorem can be used to iterate solutions of the many-particle Schrijdinger equation in momentum space. The method is developed both with ordinary coordinates and with hyperspherical coordinates, and as an illustration it is applied to elec
It is shown, by calculations in He and Ne with HF densities, that the improvement obtained when gradient corrections are added to the iocal approximation to the kinetic enegg, arises from a detailed improvement in the kinetic energy density. Approximate energy density functionals [l] have