Phase diagram of hydrogen and a hydrogen-helium mixture at planetary conditions by Quantum Monte Carlo simulations

Abstract

Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equations of State (EOSs) tables based on Density Functional Theory (DFT), are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram, due to an incomplete treatment of electronic interactions. Here we report Quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for an H-He mixture of a proto-solar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.

4 pages + supplementary methods and figures. Updated references

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Cited by in corpus (11)

• New models of Jupiter in the context of Juno and Galileo
• A new equation of state for dense hydrogen-helium mixtures
• Revelations on Jupiter's Formation, Evolution and Interior: Challenges from Juno Results
• Jupiter's interior from Juno: Equation-of-state uncertainties and dilute core extent
• Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties
• Non-unitary operations for ground-state calculations in near term quantum computers
• Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictions
• Interatomic force from neural network based variational quantum Monte Carlo
• Connecting gravity field, moment of inertia, and core properties in Jupiter through empirical structure models
• Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
• Thermodynamic Modeling of Fluid Polyamorphism in Hydrogen at Extreme Conditions