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  4. Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations
 
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research article

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

Tubman, Norm M.
•
Liberatore, Elisa  
•
Pierleoni, Carlo
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2015
Physical Review Letters

We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the 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 find a maximum compression of 4.85. This compression is approximately 5.5% higher than previous theoretical predictions and 15% higher than the most accurate experimental data. Thus first-principles simulations encompassing the most advanced techniques are in disagreement with the results of the best experiments.

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Type
research article
DOI
10.1103/PhysRevLett.115.045301
Web of Science ID

WOS:000358369000006

Author(s)
Tubman, Norm M.
•
Liberatore, Elisa  
•
Pierleoni, Carlo
•
Holzmann, Markus
•
Ceperley, David M.
Date Issued

2015

Publisher

Amer Physical Soc

Published in
Physical Review Letters
Volume

115

Issue

4

Article Number

045301

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
September 28, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/118910
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