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

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.
Authors:
;  [1] ;  [2] ;  [3]
  1. Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
  2. Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States)
  3. Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Publication Date:
OSTI Identifier:
22493259
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BCC LATTICES; BENCHMARKS; COMPARATIVE EVALUATIONS; DEGREES OF FREEDOM; DENSITY; DENSITY FUNCTIONAL METHOD; DIFFUSION; EQUATIONS OF STATE; GROUND STATES; HYDROGEN; MEAN-FIELD THEORY; MONTE CARLO METHOD; PARAMAGNETISM; PHASE TRANSFORMATIONS; SOLIDS