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Atomic Reference Data
for Electronic Structure Calculations

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

Physical Measurement Laboratory, NIST

atom data logo    Contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory.


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).

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

  • 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).
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NIST Standard Reference Database 141
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Online: August 1997  -  Last update: March 2005

Charles Clark
Quantum Measurement Division
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