Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund’s rule coupling
Physical Review B 102, 035159 (2020)
Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund’s rule coupling
By reverse-engineering from exact solutions we obtain Hartree-exchange-correlation (Hxc) po- tentials for a double quantum dot subject to generic density-density interactions and Hund’s rule coupling. We find ubiquitous step structures of the Hxc potentials that can be understood and derived from an analysis of stability diagrams. We further show that a generic Hxc potential can be decomposed into four basic potentials which allows for a straight-forward parametrization and paves the road for the construction of Hxc potentials for interacting multi-orbital systems. Finally we employ our parametrization of the Hxc potential in density functional theory calculations of multi-orbital quantum dots and find excellent agreement with exact many-body calculations.
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- http://dx.doi.org/10.1103/PhysRevB.102.035159
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- http://arxiv.org/abs/cond-mat/2002.07637