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Abstract:

We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

• Introduction
• Procedure
  • The local-density functional
  • Radial grids
  • Value of inverse fine-structure constant
• Results
• The approximations: LDA, LSD, RLDA, & ScRLDA
  
• References
• Summary of notation and data format
• Index of figures

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• Related links:
• GAMS: Guide to Available Mathematical Software
• PADE: NIST Parallel Applications Development Environment

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• Additional information is available in:
• "Local-density-functional calculations of the energy of atoms," S. Kotochigova, Z.H. Levine, E.L. Shirley, M.D. Stiles, and C.W. Clark, Phys. Rev. A 55, 191-199 (1997).
• "Erratum: Local-density-functional calculations of the energy of atoms [Phys. Rev. A 55, 191 (1997)]," S. Kotochigova, Z.H. Levine, E.L. Shirley, M.D. Stiles, and C.W. Clark, Phys. Rev. A 56, 5191-5192 (1997).