Local structure in dense hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo

Abstract

We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial distribution function between protons g(r) and results from a cluster analysis to detect the possible formation of stable molecular ions beyond the transition line, as well as above the critical temperature. We discuss various estimates for the molecular fraction in both phases and show that, although the presence of $H_3^{+}$ ions is suggested by the form of the g(r) they are not stable against thermal fluctuations.

13 pages, 7 figures, submitted to Contributions to Plasma Physics for the proceedings of SCCS2017

References in corpus (5)

• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
• Trial wave functions for High-Pressure Metallic Hydrogen

Cited by in corpus (12)

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• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Thermodynamic anomalies and three distinct liquid-liquid transitions in warm dense liquid hydrogen
• Optical properties of high pressure liquid hydrogen across molecular dissociation
• Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictions
• Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen
• Finite element simulation of the liquid-liquid transition to metallic hydrogen
• Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
• Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo
• Quantum Monte Carlo determination of the principal Hugoniot of deuterium
• Candidate structure for the H${}_2$-PRE phase of solid hydrogen
• Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure