Take a sneak peek at the new NIST.gov and let us know what you think!
(Please note: some content may not be complete on the beta site.).

View the beta site
NIST logo

Publication Citation: Local-density-functional calculations of the Energy of Atoms

NIST Authors in Bold

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: PDF Document Click here to retrieve PDF version of paper (464KB)