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Title: Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Abstract

We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC). Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the principal Hugoniot, where the system undergoes a continuous transition from a molecular fluid to a monatomic fluid. We include all relevant physical corrections so that a direct comparison to experiment can be made. Around 50 GPa we found a maximum compression of 4.85, roughly 10% larger than previous theoretical predictions and experimental data but still compatible with the latter because of their large uncertainty.

Authors:
 [1];  [2];  [3];  [4];  [1]
  1. Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
  2. Ecole Polytechnique Federale Lausanne (Switzlerland)
  3. Dept. of Physical and Chemical Sciences, Univ. of L’Aquila, L’Aquila (Italy)
  4. Univ. Pierre et Marie Curie, Paris (France)
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1565377
Alternate Identifier(s):
OSTI ID: 1198727
Grant/Contract Number:  
NA0001789
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 115; Journal Issue: 4; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Physics

Citation Formats

Tubman, Norm M., Liberatore, Elisa, Pierleoni, Carlo, Holzmann, Markus, and Ceperley, David M. Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations. United States: N. p., 2015. Web. doi:10.1103/physrevlett.115.045301.
Tubman, Norm M., Liberatore, Elisa, Pierleoni, Carlo, Holzmann, Markus, & Ceperley, David M. Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations. United States. doi:10.1103/physrevlett.115.045301.
Tubman, Norm M., Liberatore, Elisa, Pierleoni, Carlo, Holzmann, Markus, and Ceperley, David M. Wed . "Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations". United States. doi:10.1103/physrevlett.115.045301. https://www.osti.gov/servlets/purl/1565377.
@article{osti_1565377,
title = {Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations},
author = {Tubman, Norm M. and Liberatore, Elisa and Pierleoni, Carlo and Holzmann, Markus and Ceperley, David M.},
abstractNote = {We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC). Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the principal Hugoniot, where the system undergoes a continuous transition from a molecular fluid to a monatomic fluid. We include all relevant physical corrections so that a direct comparison to experiment can be made. Around 50 GPa we found a maximum compression of 4.85, roughly 10% larger than previous theoretical predictions and experimental data but still compatible with the latter because of their large uncertainty.},
doi = {10.1103/physrevlett.115.045301},
journal = {Physical Review Letters},
number = 4,
volume = 115,
place = {United States},
year = {2015},
month = {7}
}

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Cited by: 8 works
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