Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo

Norm M. Tubman; Elisa Liberatore; Carlo Pierleoni; Markus Holzmann; David M. Ceperley

Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo

Norm M. Tubman, Elisa Liberatore, Carlo Pierleoni, Markus Holzmann, David M. Ceperley

Research output: Working paper

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.

Original language	English (US)
State	Published - Aug 27 2014

Keywords

cond-mat.str-el
physics.chem-ph
quant-ph

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Tubman, N. M., Liberatore, E., Pierleoni, C., Holzmann, M., & Ceperley, D. M. (2014). Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo.

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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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AU - Holzmann, Markus

AU - Ceperley, David M.

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N2 - 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.

AB - 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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KW - physics.chem-ph

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