The transition to the metallic state in low density hydrogen

McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

doi:10.1063/1.4935808

Title: The transition to the metallic state in low density hydrogen

Journal Article · Sat Nov 21 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4935808· OSTI ID:22493259

McMinis, Jeremy; Morales, Miguel A. ^[1]; Ceperley, David M. ^[2]; Kim, Jeongnim ^[3]

Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States)
Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

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 benchmark 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{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

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OSTI ID:: 22493259

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (34)

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Title: The transition to the metallic state in low density hydrogen

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