Abstract
The variational cluster approximation is applied to the calculation of the single-particle spectral function of $\mathrm{NiO}$. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of ${\mathrm{NiO}}_{6}$ clusters, and the single-particle parameters of the clusters serve as variational parameters to obtain a stationary point of the grand potential of the lattice system. Good agreement with experiment is obtained.
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