Atomic Reference Data for Electronic Structure Calculations

NIST Standard Reference Database 141

Last Update to Data Content: March 2009 | Version History | Disclaimer | DOI: https://dx.doi.org/10.18434/T4ZP4F

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

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

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).Abstract:

• 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

Access the Atomic Total Energies and Eigenvalues Data: HTML

Retrieve original data files | Results for all elements in pictorial form

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).

NIST Standard Reference Database 141 | data [at] nist.gov (Customer Support) | Online: August 1997 | Last Update: March 2009