| Author(s): |
Svetlana A. Kotochigova; Zachary H. Levine; Eric L. Shirley; Mark D. Stiles; Charles W. Clark; |
| Title: |
Local-density-functional calculations of the Energy of Atoms |
| Published: |
January 01, 1997 |
| Abstract: |
The total energies of atoms and with atomic number Ζ from 1 to 92 and singly-charge cations with Ζ from 2 to 92 have been calculated to an accuracy of 1 υHartree within four variants of the Kohn-Sham local-density approximation. The approximations considered are: the local-density approximation, the local-spin-density approximation, the relativistic local-density approximation, and the scalar-relativistic local-density approximation. The total energies for the LDA are found to be in 0.1% agreement with a largeatomic- number expansion from many-body theory for Ζ ≥ 40. Comparison to experiment is made for the ionization energies and spin-orbit splittings; also the total energies and eigenvalues of the various theories are compared among themselves. |
| Citation: |
Physical Review A (Atomic, Molecular and Optical Physics) |
| Volume: |
55 |
| Issue: |
1 |
| Pages: |
pp. 191 - 199 |
| Research Areas: |
Atomic Structure |
| PDF version: |
 Click here to retrieve PDF version of paper (453KB) |
