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Functional oxide perovskites are the pillar of cutting-edge technologicalapplications. Density functional theory (DFT) simulations are the theoreticalmethods of choice to understand and design perovskite materials. However, testson the reliability of DFT to describe fundamental properties of oxideperovskites are scarce and mostly ill-defined due to a lack of rigoroustheoretical benchmarks for solids. Here, we present a quantum Monte Carlobenchmark study of DFT on the archetypal perovskite BaTiO$_{3}$ (BTO). It showsthat no DFT approximation can simultaneously reproduce the energy, structure,and electronic density of BTO. Traditional protocols to select DFTapproximations are empirical and fail to detect this shortcoming. An approachcombining two different non-empirical DFT schemes, "SCAN" and "HSE06", is ableto holistically describe BTO with accuracy. Combined DFT approaches should thusbe considered as a promising alternative to standard methods for simulatingoxide perovskites.

Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites