Sensitivity of the electronic and magnetic structures of high-temperature cuprate superconductors to exchange-correlation density functionals.

We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ for $x = 0.0$ and $x = 0.25$ employing 13 density functionals, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew-Schmidt hierarchy of functionals. We find that the meta-generalized gradient approximation (meta-GGA) class of functionals perform well in capturing the key properties of LSCO, which is a prototypical high-temperature cuprate superconductor. In contrast, the local-spin-density approximation (LSDA), GGA, and the hybrid density functional fail to capture the metal-insulator transition (MIT) under doping.