In the density functional theory of the ground state of central field atoms a 'cusp-relation' for the l-shell contribution to the electron density characterized by an arbitrary angular momentum quantum number l is derived. Based on a theorem of Theophilou, a numerical method is proposed for the construction of the total electron density in the knowledge of the Kohn-Sham l-state density. (C) 2000 Elsevier Science B.V.
- Cusp-relation for the Kohn-Sham l-state density
- Density functional theory
- Total electron density
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry