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Quantum Chemistry
Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo
arXiv
Authors: Norm M. Tubman, Elisa Liberatore, Carlo Pierleoni, Markus Holzmann, David M. Ceperley
Year
2014
Paper ID
47873
Status
Preprint
Abstract Read
~2 min
Abstract Words
96
Citations
N/A
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.
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- This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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- We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC).
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