All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

Abstract

We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core electrons. PIMC pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics (DFT-MD) at temperatures of (2.5-7.5)$\times 10^5$ K and both methods together form a coherent equation of state (EOS) over a density-temperature range of 3--12 g/cm${}^3$ and 10${}^4$--10${}^9$ K.

References in corpus (7)

• Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
• Ab initio Equation of State data for hydrogen, helium, and water and the internal structure of Jupiter
• Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma
• First Principles Calculations of Shock Compressed Fluid Helium
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Hot, Dense Helium
• Frontiers of the physics of dense plasmas and planetary interiors: experiments, theory, applications
• Equation of state for partially ionized carbon at high temperatures

Cited by in corpus (68)

• The Uniform Electron Gas at Warm Dense Matter Conditions
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• 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
• Simulation and understanding of quantum crystals
• Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
• First-Principles Equation of State Database for Warm Dense Matter Computation
• Electronic Density Response of Warm Dense Matter
• Quantum hydrodynamics for plasmas -- a Thomas-Fermi theory perspective
• First principles simulations of dense hydrogen
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• Understanding Jupiter's Interior
• Uniform electron gas at finite temperatures
• Stochastic Density Functional Theory at Finite Temperatures
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
• First-Principles Equation of State Calculations of Warm Dense Nitrogen
• High-temperature miscibility of iron and rock during terrestrial planet formation
• Fast and Universal Kohn Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• On "Novel attractive forces" between ions in quantum plasmas -- failure of linearized quantum hydrodynamics
• Gradient corrections to the exchange-correlation free energy
• Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics
• Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas
• First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen
• Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
• Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations
• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
• Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities
• First-Principles Prediction of the Softening of the Silicon Shock Hugoniot Curve
• Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
• Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Dynamical Ionic Clusters with Flowing Electron Bubbles from Warm to Hot Dense Iron along the Hugoniot Curve
• Comment on "Discussion on `Novel attractive force between ions in quantum plasmas -- failure of simulations based on a density functional approach"
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Equation of state and shock compression of warm dense sodium - a first-principles study
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO${}_3$
• First-Principles Simulations of Warm Dense Lithium Fluoride
• Theoretical and experimental investigation of the equation of state of boron plasmas
• Electron-ion and ion-ion potentials for modeling warm-dense-matter: applications to laser-heated or shock-compressed Al and Si
• Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
• Isochoric, isobaric and ultrafast conductivities of aluminum, lithium and carbon in the warm dense matter (WDM) regime
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Equation of state, phonons, and lattice stability of ultra-fast warm dense matter
• First-principles derivation and properties of density-functional average-atom models
• Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Improved calculations of mean ionization states with an average-atom model
• Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter
• Benchmarking boron carbide equation of state using computation and experiment
• Thermal and Pressure Ionization in Warm, Dense MgSiO${}_3$ Studied with First-Principles Computer Simulations
• Two-temperature pair potentials and phonon spectra for simple metals in the warm dense matter regime
• Yukawa Friedel-Tail pair potentials for warm dense matter applications
• The structure in warm dense carbon
• Two stream instabilities in degenerate quantum plasmas
• Effect of Ionic Disorder on the Principal Shock Hugoniot
• Thermal stitching: Extending the reach of quantum fermion solvers
• Nonlocal free-energy density functional for warm dense matter
• Pondermotive potential and Backward Raman Scattering in dense quantum plasmas
• Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy many-body bases
• Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization
• Pauli Blocking in Degenerate Plasmas and the Separable Potential Approach
• Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements
• Using density matrix quantum Monte Carlo for calculating exact-on-average energies for ab-initio Hamiltonians in a finite basis set
• Warming Up Density Functional Theory