Structural and electronic properties of solid molecular hydrogen from many-electron theories

We study the structural and electronic properties of phase III solid hydrogen using accurate many-electron theories compare results to state-of-the-art experimental findings. The atomic structures modeled by $C2/c\text{\ensuremath{-}}24$ crystals are fully optimized on level second-order perturbation theory, demonstrating that previously employed approximate density functionals exhibit errors in ${\mathrm{H}}_{2}$ bond lengths cause significant discrepancies computed quasiparticle band gaps vibrational frequencies compared experiment. Using these structures, we gap closure change as a function pressure. Our findings good agreement with recent observations may prove useful resolving long-standing between estimates metallization pressures possibly caused disagreeing pressure calibrations.