Bounds for Coulomb energies
- 15 January 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (2) , 1034-1038
- https://doi.org/10.1063/1.439270
Abstract
It is shown by comparison calculations on many neutral atoms that excellent representations of the Coulomb energy J and the exchange energy K are AN2/3Fρ4/3 dτ and BFρ4/3dτ, respectively (A=0.8994, B=−0.7969). It is also proved that J?1.0918N2/3Fρ4/3dτ for all atoms and molecules, and that J (N2/3Fρ4/3dτ)−1→0.856 as N→∞. Lower bound representations for J are also given. Implications of these results for local density functional theory are discussed.Keywords
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