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A recently proposed configuration-interaction based impurity solver is usedin combination with the single-site and four-site cluster dynamical mean fieldapproximations to investigate the three-band copper oxide model believed todescribe the electronic structure of high transition temperature copper-oxidesuperconductors. Use of the configuration interaction solver enablesverification of the convergence of results with respect to the number of bathorbitals. The spatial correlations included in the cluster approximationsubstantially shift the metal-insulator phase boundary relative to theprediction of the single-site approximation and increase the predicted energygap of the insulating phase by about 1 eV above the single-site result. Vertexcorrections occurring in the four-site approximation act to dramaticallyincrease the value of the optical conductivity near the gap edge, resulting ina better agreement with the data. The calculations reveal two distinctcorrelated insulating states: the `magnetically correlated insulator', in whichnontrivial intersite correlations play an essential role in stabilizing theinsulating state, and the strongly correlated insulator, in which local physicssuffices. Comparison of the calculations to the data place the cuprates in themagnetically correlated Mott insulator regime.

physical review letters

Spatial Correlations and the Insulating Phase of the High-$T_c$  Cuprates: Insights from a Configuration-Interaction-Based Solver for  Dynamical Mean Field Theory