Local-density-functional calculations of the Energy of Atoms

Published

January 1, 1997

Author(s)

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

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

Pub Type

Journals

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Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=620476 (Accessed October 18, 2025)