Self-consistent Thomas–Fermi–Dirac theory, extended by Gell-Mann and Brueckner correlation, in terms of density n and its two reduced gradients ∇2n/n and ∇n/n
✍ Scribed by N. H. March; A. Holas; Á. Nagy
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 140 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
We prove the following results, relevant for the density functional theory: the Thomas᎐Fermi᎐Dirac theory, generalized to include the contribution due to the high electron density result of Gell-Mann and Brueckner for the correlation energy, is Ž . shown to lead to a differential equation for the self-consistent ground-state density n r Ž Ä 4 2 2 . in atoms and molecules in the form F n, ١nrn , ٌ nrn s 1, where the function F is given explicitly. A straightforward extension yields a similar result for the equation determining the Pauli plus exchange᎐correlation potential and for the divergence of the many-electron force.