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arxiv: 1610.04035 · v2 · pith:V74QIU4Dnew · submitted 2016-10-13 · ❄️ cond-mat.str-el

Coulomb matrix elements in multi-orbital Hubbard models

classification ❄️ cond-mat.str-el
keywords elementscoulombmatrixindependentapproximationmodelsmulti-orbitalparameters
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Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters for a $d$-shell and a $f$-shell and all point groups with up to $16$ elements ($O_h$, $O$, $T_d$, $T_h$, $D_{6h}$, and $D_{4h}$). Furthermore, we express all other matrix elements as a function of the independent Coulomb parameters. Apart from the solution of the general point-group problem we investigate in detail the spherical approximation and first-order corrections to the spherical approximation.

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