Double counting in LDA+ DMFT—The example of NiO

M Karolak, G Ulm, T Wehling, V Mazurenko… - Journal of Electron …, 2010 - Elsevier
An intrinsic issue of the LDA+ DMFT approach is the so called double counting of interaction
terms. How to choose the double-counting potential in a manner that is both physically
sound and consistent is unknown. We have conducted an extensive study of the charge-
transfer system NiO in the LDA+ DMFT framework using quantum Monte Carlo and exact
diagonalization as impurity solvers. By explicitly treating the double-counting correction as
an adjustable parameter we systematically investigated the effects of different choices for the …
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