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|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)|
|Pages:||pp. 191 - 199|
|Research Areas:||Atomic Structure|
|PDF version:||Click here to retrieve PDF version of paper (464KB)|