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 · Wed Nov 18 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4935808· OSTI ID:1238727

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

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Illinois, Urbana, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (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_s = 2:27(3)a₀. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC52-07NA27344; OCI-1053575

OSTI ID:: 1238727

Alternate ID(s):: OSTI ID: 1245722

Report Number(s):: LLNL-JRNL-638420; JCPSA6; KC0202030; ERKCK03

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 19; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 1 work

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