Characterizing the Unifying Thread in High Temperature Superconductors Using Realistic Simulations

This is a dataset collecting high accuracy quantum Monte Carlo (QMC) results for pnictide and cuprate compounds, some of which are high temperature superconductors. Our trial wavefunction consists of a Slater determinant augmented by a Jastrow factor. We construct the Slater determinant using orbitals from density functional theory (DFT). Our DFT calculations are done using the CRYSTAL package, with the PBE0 functional. We use Burkatzki-Filippi-Dolg pseudopotentials to replace the core electrons. We then use the open-source QWalk package to optimize the trial wavefunction and perform diffusion Monte Carlo calculations. We control finite size errors by constructing 2x2x1 supercells and averaging over 8 twist boundary conditions.