Regensburg 2016 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 61: Correlated Electrons: (General) Theory 1

TT 61.6: Talk

Thursday, March 10, 2016, 10:45–11:00, H18

Competition of multiplet and spin-orbit splitting in open-shells — •Qian Zhang and Erik Koch — Institute for Advanced Simulation, Forschungszentrum Jülich, 52428 Jülich

To study the trends in the spectra of open-shells across the periodic table, we perform density functional calculations for atoms and ions. We collect the Slater-Condon and spin-orbit parameters from the resulting self-consistent radial wave functions and potentials. To make these easily accessible, we provide a simple least squares fitting formula in the spirit of Slater’s rules. Given these parameters we calculate the many-body spectra in LS-, intermediate-, and jj-coupling. To assess the relative importance of Coulomb and spin-orbit interactions, we estimate the width of the spectra by calculating the eigen-energy variance of the corresponding Hamiltonian using a simple formula that does not require diagonalizing a complicated many-body Hamiltonian.