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

Abstract

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 rs = 2:27(3)a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results.

Authors:
 [1];  [1];  [2];  [3]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of Illinois, Urbana, IL (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1238727
Alternate Identifier(s):
OSTI ID: 1245722
Report Number(s):
LLNL-JRNL-638420
Journal ID: ISSN 0021-9606; JCPSA6; KC0202030; ERKCK03
Grant/Contract Number:  
AC05-00OR22725; AC52-07NA27344; OCI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; antiferromagnetism; wave functions; paramagnetism; density functional theory; quantum phase transitions; 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

McMinis, Jeremy, Morales, Miguel A., Ceperley, David M., and Kim, Jeongnim. The transition to the metallic state in low density hydrogen. United States: N. p., 2015. Web. doi:10.1063/1.4935808.
McMinis, Jeremy, Morales, Miguel A., Ceperley, David M., & Kim, Jeongnim. The transition to the metallic state in low density hydrogen. United States. doi:10.1063/1.4935808.
McMinis, Jeremy, Morales, Miguel A., Ceperley, David M., and Kim, Jeongnim. Wed . "The transition to the metallic state in low density hydrogen". United States. doi:10.1063/1.4935808. https://www.osti.gov/servlets/purl/1238727.
@article{osti_1238727,
title = {The transition to the metallic state in low density hydrogen},
author = {McMinis, Jeremy and Morales, Miguel A. and Ceperley, David M. and Kim, Jeongnim},
abstractNote = {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 rs = 2:27(3)a0. We compare our results to previously reported density functional theory, Hedin's GW approximation, and dynamical mean field theory results.},
doi = {10.1063/1.4935808},
journal = {Journal of Chemical Physics},
number = 19,
volume = 143,
place = {United States},
year = {2015},
month = {11}
}

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    Works referencing / citing this record:

    Electronic band gaps from quantum Monte Carlo methods
    journal, February 2020