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TT: Fachverband Tiefe Temperaturen

TT 40: Poster Session Correlated Electrons

TT 40.32: Poster

Wednesday, March 13, 2013, 15:00–19:00, Poster D

Multiplets of the full and simplified Coulomb Hamiltonians in bases of spherical and cubic harmonics — •Hermann Ulm and Erik Koch — German Research School for Simulation Sciences, Forschungszentrum Jülich, and RWTH Aachen University, 52425 Jülich, Germany

Correctly including electron-electron interactions is crucial for the realistic description of strongly correlated materials. Approaches like LDA+U use simplified Dudarev Hamiltonian [1] or full Hamiltonian [2] which are both solved in the HF(mean-field) approximation and rotationally invariant, i.e. independent of the basis. For the QMC often the Kanamori Hamiltonian [3] or a simplified density-density version which is basis dependent is used to avoid the Fermi sign problem. Here we compare the spectra and eigenstates of the full rotationally invariant electrostatic Hamiltonian and its simplified versions.
[1] S.L. Dudarev et al., Phys. Rev B 57, 1505 (1998)
A.I. Liechtenstein, V.I. Anisimov, J. Zaanen, Phys. Rev. B 52, R5467 (1995)
J. Kanamori, Prog. Theor. Phys., 275 (1963)