ISSN:
0020-7608
Keywords:
density functional theory
;
reduced density gradients
;
self-consistent density equation
;
generalized Thomas-Fermi approximation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 shown to lead to a differential equation for the self-consistent ground-state density n(r) in atoms and molecules in the form F(n, {∇n/n}2, ∇2n/n)=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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 145-149, 1998
Type of Medium:
Electronic Resource
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