LOCAL-DENSITY-FUNCTIONAL CALCULATIONS OF THE ENERGY OF ATOMS

doi:10.1103/PHYSREVA.55.191

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LOCAL-DENSITY-FUNCTIONAL CALCULATIONS OF THE ENERGY OF ATOMS

Published 1997 · S. Kotochigova, Z. Levine, E. L. Shirley

Physical Review A

97

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Abstract

The total energies of atoms and with atomic number Z from 1 to 92 and singly-charge cations with Z from 2 to 92 have been calculated to an accuracy of 1 μHartree 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 Z ≥ 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. Typeset using REVTEX 1

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Study Snapshot

The total energies of atoms and cations with Z from 2 to 92 have been calculated to an accuracy of 1 Hartree within four variants of the Kohn-Sham local-density approximation, with the LDA being in 0.1% agreement with a largeatomic-number

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

LOCAL-DENSITY-FUNCTIONAL CALCULATIONS OF THE ENERGY OF ATOMS

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