Path Integral Monte Carlo Calculation of the Deuterium Hugoniot

Abstract

Restricted path integral Monte Carlo simulations have been used to calculate the equilibrium properties of deuterium for two densities: 0.674 and 0.838 gcm^-3 (rs = 2.00 and 1.86) in the temperature range of 10000 < T < 1000000 K. Using the calculated internal energies and pressures we estimate the shock hugoniot and compare with recent Laser shock wave experiments. We study finite size effects and the dependence on the time step of the path integral. Further, we compare the results obtained with a free particle nodal restriction with those from a self-consistent variational principle, which includes interactions and bound states.

4 pages, 3 figures

References in corpus (2)

• Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen
• Characterization of the State of Hydrogen

Cited by in corpus (77)

• Shock Compression of Deuterium and the Interiors of Jupiter and Saturn
• The Uniform Electron Gas at Warm Dense Matter Conditions
• Thermophysical properties of warm dense hydrogen
• FPEOS: A First-Principles Equation of State Table of Deuterium for Inertial Confinement Fusion Applications
• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• Ab initio simulation of warm dense matter
• Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure
• A new equation of state for dense hydrogen-helium mixtures
• Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation
• A multiphase equation of state for carbon addressing high pressures and temperatures
• Dense plasmas in astrophysics: from giant planets to neutron stars
• All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
• Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma
• Multi-Determinant Wave-functions in Quantum Monte Carlo
• Thermodynamics of hot dense H-plasmas: Path integral Monte Carlo simulations and analytical approximations
• First-Principles Equation of State Database for Warm Dense Matter Computation
• First Principles Calculations of Shock Compressed Fluid Helium
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense Helium
• Calculation of a Deuterium Double Shock Hugoniot from Ab initio Simulations
• First principles simulations of dense hydrogen
• A new equation of state for dense hydrogen-helium mixtures II: taking into account hydrogen-helium interactions
• Extended First-Principles Molecular Dynamics Method From Cold Materials to Hot Dense Plasmas
• Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen
• Equation of state of metallic hydrogen from Coupled Electron-Ion Monte Carlo simulations
• Understanding Jupiter's Interior
• First-Principles Equation of State Calculations of Warm Dense Nitrogen
• Pairing and Superfluid Properties of Dilute Fermion Gases at Unitarity
• Monte Carlo results for the hydrogen Hugoniot
• The Coupled Electron-Ion Monte Carlo Method
• Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo
• First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
• Simulations of Dense Atomic Hydrogen in the Wigner Crystal Phase
• Restricted configuration path integral Monte Carlo
• First-Principles Prediction of the Softening of the Silicon Shock Hugoniot Curve
• Ab Initio Simulations of Hot, Dense Methane During Shock Experiments
• Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
• Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo
• Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
• The Equation of State and the Hugoniot of Laser Shock-Compressed Deuterium
• The equation of state of partially ionized hydrogen and deuterium plasma revisited
• Pair-distribution functions of two-temperature two-mass systems: Comparison of MD, HNC, CHNC, QMC and Kohn-Sham calculations for dense hydrogen
• Molecular Dynamics Simulation of Strong Shock Waves Propagating in Dense Deuterium With the Effect of Excited Electrons
• Plasma physics and planetary astrophysics
• Ion Potential in Non-ideal Dense Quantum Plasmas
• Momentum distribution function and short-range correlations of the warm dense electron gas -- ab initio quantum Monte Carlo results
• Internal vs. External Conductivity of a Dense Plasma: Many-particle theory and simulations
• Equation of state and shock compression of warm dense sodium - a first-principles study
• Wide range equation of state for fluid hydrogen within density functional theory
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO${}_3$
• Hydrogen-Helium Mixtures at High Pressure
• Theoretical and experimental investigation of the equation of state of boron plasmas
• Equation of state for partially ionized carbon and oxygen mixtures at high temperatures
• Shock Physics in Warm Dense Matter--a quantum hydrodynamics perspective
• On the change in Inertial Confinement Fusion Implosions upon using an ab initio multiphase DT equation of state
• Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
• Hydrogen and deuterium in shock wave experiments, ab initio simulations and chemical picture modeling
• Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations
• First-principles derivation and properties of density-functional average-atom models
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Confirming the role of nuclear tunnelling in aqueous ferrous-ferric electron transfer
• Benchmarking the ab initio hydrogen equations of state for the interior structure of Jupiter
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Path integral Monte Carlo calculations of helium and hydrogen-helium plasma thermodynamics and of the deuterium shock Hugoniot
• Development of a new quantum trajectory molecular dynamics framework
• Hugoniot of shocked liquid deuterium up to 300 GPa: Quantum molecular dynamic simulations
• Hydrogen-Water Mixtures in Giant Planet Interiors Studied with Ab Initio Simulations
• Dynamic high pressure: Why it makes metallic fluid hydrogen
• Dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities
• Coupled Electron Ion Monte Carlo Calculations of Atomic Hydrogen
• Thermal stitching: Extending the reach of quantum fermion solvers
• Tables of equation-of-state, thermodynamic properties, and shock Hugoniot for hot dense fluid deuterium
• Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy many-body bases
• Monte Carlo methods: Application to hydrogen gas and hard spheres
• Screened activity expansion for the pressure of a quantum multi-component plasma and consistency with the local charge neutrality
• Calculation of Shock Hugoniot Curves of Precompressed Liquid Deuterium
• Warming Up Density Functional Theory
• The Early Years of Quantum Monte Carlo (2): Finite Temperature Simulations