1307.1351 (S. Azadi et al.)

Fate of density functional theory in high-pressure solid hydrogen    [PDF]

S. Azadi, W. M. C. Foulkes

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton zero-point energy using three popular exchange-correlation functionals: the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the semi-local Becke-Lee-Yang-Parr (BLYP) functional. We focus on the solid molecular P$6_3$/m, C2/c, Cmca-12, and Cmca structures in the pressure range from $100View original: http://arxiv.org/abs/1307.1351