Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Local-density-functional calculations of the Energy of Atoms

Published

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

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 April 25, 2024)
Created December 31, 1996, Updated October 12, 2021