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Local-density-functional calculations of the Energy of Atoms



Svetlana A. Kotochigova, Zachary H. Levine, Eric L. Shirley, Mark D. Stiles, Charles W. Clark


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.
Physical Review A (Atomic, Molecular and Optical Physics)


Kotochigova, S. , Levine, Z. , Shirley, E. , Stiles, M. and Clark, C. (1997), Local-density-functional calculations of the Energy of Atoms, Physical Review A (Atomic, Molecular and Optical Physics), [online], (Accessed April 25, 2024)
Created December 31, 1996, Updated October 12, 2021