Two-Dimensional Hydrogen Structure at Ultra-High Pressure

2017/05/13 by Francesco Calcavecchia, Thomas D. Kühne, Calcavecchia, Francesco +3
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #High-pressure geophysics and materials #Phase Equilibria and Thermodynamics #Quantum, superfluid, helium dynamics

paper · pdf · doi:10.48550/arxiv.1705.04793

openalex publication_date 2017/05/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional layer of hydrogen at T=0~K and high densities. We find that metallization is to be expected at r_s ≈ 1.1, with an estimated pressure of 1.0⋅10³~a₀~GPa, changing from a graphene molecular lattice to an atomic phase.

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