title: Metallization of molecular hydrogen: predictions from exact-exchange calculations.
abstract: We study metallization of molecular hydrogen under pressure using exact-exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or generalized-gradient approximations. Compared with the standard methods, the EXX approach leads to considerably (1-2 eV) higher gaps and significant changes in the relative energies of different structures. Metallization is predicted to occur at a density of greater, approximately greater than 0.6 mol/cm(3) (corresponding to a pressure of greater, approximately greater than 400 GPa), consistent with all previous measurements.
authors.affiliation: Department of Physics, University of Illinois at Urbana-Champaign, Illinois 61801, USA.
authors.forename: M
authors.initials: M
authors.lastname: Städele
authors.forename: R M
authors.initials: RM
authors.lastname: Martin