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Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrateditself as one of the most accurate quantum many-body methods, capable ofsimulating both real and model systems. In this article we investigate theapplication of AFQMC to realistic strongly correlated materials in periodicGaussian basis sets. Using nickel oxide (NiO) as an example, we investigate theimportance of finite size effects and basis set errors on the structuralproperties of the correlated solid. We provide benchmark calculations for NiOand compare our results to both experiment measurements and existingtheoretical methods. (LLNL-JRNL-752156)

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide