The transition to the metallic state in low density hydrogen

Jeremy McMinis, Miguel A. Morales, David M. Ceperley, Jeongnim Kim
2015 Journal of Chemical Physics  
Electronic structure, charge and orbital order and metal-insulator transition in nickelates AIP Conf. Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to
more » ... nchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r s = 2.27(3)a 0 . We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results. C 2015 AIP Publishing LLC. [http://dx.
doi:10.1063/1.4935808 pmid:26590549 fatcat:n3zjmtd3pzb3fgfabaoq6tjwwm