Model potentials in studies of atomic electron density distribution

✍ Scribed by Katarzyna Tkacz-Smiech; Wieslaw S. Ptak; Andrzej Kolezynski

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 556 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:6<1097::aid-qua7>3.0.co;2-o

✦ Synopsis

In density functional theory (DFT), a many-electron problem for the electron density in atoms may be reduced, according to the Koht-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 p and energy F 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 Y is formulated and solved for Coulombic, Fues-Kratzer, and Hartmann potentials. The solutions and some particular examples are presented. 6t Sons, Inc.