title: Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations.
abstract: 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.
authors.affiliation: Department of Physics, University of Illinois, Urbana, Illinois 61801, USA.
authors.forename: Norm M
authors.initials: NM
authors.lastname: Tubman
authors.affiliation: EPFL, Route Cantonale, 1015 Lausanne, Switzerland.
authors.forename: Elisa
authors.initials: E
authors.lastname: Liberatore
authors.affiliation: Department of Physical and Chemical Sciences, University of L'Aquila and CNISM UdR L'Aquila, Via Vetoio 10, I-67010 L'Aquila, Italy.
authors.forename: Carlo
authors.initials: C
authors.lastname: Pierleoni
authors.affiliation: LPTMC, Université Pierre et Marie Curie and CNRS, 75005 Paris, France and LPMMC, Université Grenoble I and CNRS, 38042 Grenoble, France.
authors.forename: Markus
authors.initials: M
authors.lastname: Holzmann
authors.affiliation: Department of Physics, University of Illinois, Urbana, Illinois 61801, USA.
authors.forename: David M
authors.initials: DM
authors.lastname: Ceperley