Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 71: Correlated Electrons: Poster Session

TT 71.72: Poster

Mittwoch, 18. März 2015, 15:00–18:00, Poster B

Calculating atomic multiplets across the periodic table — •Qian Zhang and Erik Koch — German Research School for Simulation Sciences, 52428 Jülich

The calculation of the multiplet structure of atoms with open shells requires two main ingredients: (i) realistic Coulomb matrix elements and (ii) the construction of states with well defined total angular momentum and spin. For the first we perform density functional calculations for isolated atoms or ions to determine the Slater-integrals of the electron-electron repulsion. For the second we use a simple ladder operator method to construct the multiplet states. We have implemented this approach in a web based application that allows the interactive calculation of multiplets for any atom/ion in the periodic table. In addition we can include the effects of spin-obit coupling. This allows us to compare the perturbative Russell-Saunders L-S and j-j coupling schemes to the more accurate intermediate coupling in which Coulomb repulsion and spin-orbit coupling are treated on the same footing.