Svetlana Kotochigova, Zachary Levine, Eric Shirley, Mark Stiles, and Charles Clark This database consists of evaluated data for use in total-energy calculations of electronic structure by density-functional theory. It contains total energies and orbital energy eigenvalues for all atoms from hydrogen to uranium, with micro-Hartree uncertainty 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).
