For this resource, data have been generated for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented 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).

CITATION: Kotochigova, S., Zachary H. Levine, Eric L. Shirley, Mark D. Stiles, and Charles W. Clark, "Atomic Reference Data for Electronic Structure Calculations." Physical Reference Data, Physical Laboratory, NIST. March 2005.

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