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Atomic Reference Data for

Electronic Structure Calculations

Svetlana Kotochigova
Zachary Levine
Eric Shirley*
Mark Stiles
Charles Clark
Electron and Optical Physics Division and
*Optical Technology Division
Physics Laboratory
National Institute of Standards and Technology

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).




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Next: Introduction Up: Electronic Structure Home Page