Thomas-Fermi theory for atomic systems

 ROBERTG.PARR AND SWAPANK.GHOSH

*Department of Chemistry,University of North Carolina, ChapelHill,NC 27514 

ContributedbyRobertG.Parr,January21,1986

 

 ABSTRACT 

Theclassical Thomas-Fermi theory of the electrons in an atom is amended in amanner that produces continuity of the electron density p. This is done by imposing the constraint that fe-UrV2p dr should be finite,with k deter-mined by the nuclear cusp condition,followed or preceded by an optimum coordinate scaling.Electron densities and total energies are shown to be vastly improved.

https://www.pnas.org/content/pnas/83/11/3577.full.pdf