Bounds for Coulomb energies

Gadre, Shridhar R. ; Bartolotti, Lee J. ; Handy, Nicholas C. (1980) Bounds for Coulomb energies The Journal of Chemical Physics, 72 (2). pp. 1034-1038. ISSN 0021-9606

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It is shown by comparison calculations on many neutral atoms that excellent representations of the Coulomb energy J and the exchange energy K are AN2/34/3 dT and BFρ4/3dT, respectively (A=0.8994, B=-0.7969). It is also proved that J?1.0918N2/34/3dT for all atoms and molecules, and that J (N2/3Fρ4/3dT)-1→ 0.856 as N→ ∞ . Lower bound representations for J are also given. Implications of these results for local density functional theory are discussed.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Coulomb Field; Atomic Models; Molecular Models; Functional; Quantum Mechanics; Energy
ID Code:86905
Deposited On:14 Mar 2012 07:48
Last Modified:14 Mar 2012 07:48

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