MODEL POTENTIALS IN STUDIES OF ATOMIC ELECTRON DENSITY DISTRIBUTION

摘要

In density functional theory (DFT), a many-electron problem for the electron density in atoms may be reduced, according to the Kohn-Sham scheme, to a one-electron problem In the present work, a variational model is proposed which leads, within some assumptions, to the set of equations describing the change of the electron density rho and energy epsilon during the ionization process. It is shown that the one-electron density contributions are not necessarily spherically symmetric, but assume the symmetry which depends upon the symmetry of the positive field. A few nonspherically symmetric potentials are studied in the present article. The nonlinear differential equation for density r is formulated and solved for Coulombic, Fues-Kratzer, and Hartmann potentials. The solutions and some particular examples are presented. (C) 1996 John Wiley & Sons, Inc. [References: 28]