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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1986 Jun;83(11):3577–3579. doi: 10.1073/pnas.83.11.3577

Thomas-Fermi theory for atomic systems

Robert G Parr 1, Swapan K Ghosh 1,*
PMCID: PMC323565  PMID: 16593701

Abstract

The classical Thomas-Fermi theory of the electrons in an atom is amended in a manner that produces continuity of the electron density ρ. This is done by imposing the constraint that ʃe-2kr [unk]2 ρ dr should be finite, with k determined by the nuclear cusp condition, followed or preceded by an optimum coordinate scaling. Electron densities and total energies are shown to be vastly improved.

Keywords: electronic structure, statistical model, density functional theory

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