TY - JOUR
T1 - Local structure in dense hydrogen at the liquid–liquid phase transition by coupled electron–ion Monte Carlo
AU - Pierleoni, Carlo
AU - Holzmann, Markus
AU - Ceperley, David M.
N1 - Publisher Copyright:
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2018/2/1
Y1 - 2018/2/1
N2 - We present a study of the local structure of high-pressure hydrogen around the liquid–liquid transition line based on results from the coupled electron–ion Monte Carlo method. We report results for the equation of state and for the radial distribution function between protons g(r) and results from a cluster analysis to detect the possible formation of stable molecular ions beyond the transition line as well as above the critical temperature. We discuss various estimates for the molecular fraction in both phases and show that, although the presence of H3+ ions is suggested by the form of the g(r), they are not stable against thermal fluctuations.
AB - We present a study of the local structure of high-pressure hydrogen around the liquid–liquid transition line based on results from the coupled electron–ion Monte Carlo method. We report results for the equation of state and for the radial distribution function between protons g(r) and results from a cluster analysis to detect the possible formation of stable molecular ions beyond the transition line as well as above the critical temperature. We discuss various estimates for the molecular fraction in both phases and show that, although the presence of H3+ ions is suggested by the form of the g(r), they are not stable against thermal fluctuations.
KW - high pressure hydrogen
KW - liquid structure
KW - liquid–liquid phase transition
KW - quantum Monte Carlo methods
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U2 - 10.1002/ctpp.201700184
DO - 10.1002/ctpp.201700184
M3 - Editorial
AN - SCOPUS:85039068499
SN - 0863-1042
VL - 58
SP - 99
EP - 106
JO - Contributions to Plasma Physics
JF - Contributions to Plasma Physics
IS - 2-3
ER -