Quantum Monte Carlo simulation of spin-polarized H

TL;DR

This study uses diffusion Monte Carlo simulations with accurate interatomic potentials to analyze the properties and phase transitions of spin-polarized hydrogen, revealing a higher-than-expected solidification pressure.

Contribution

First detailed quantum Monte Carlo analysis of spin-polarized hydrogen's phase diagram using ab initio potentials.

Findings

Gas phase well described by the gas parameter $ ho a^3$ at low densities.

Solid phase studied up to high pressures.

Gas-solid transition occurs at 173 bar, higher than previous estimates.

Abstract

The ground-state properties of spin polarized hydrogen H$\downarrow$ are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H$\downarrow$-H$\downarrow$ interatomic potential we have studied its gas phase, from the very dilute regime until densities above its freezing point. At very small densities, the equation of state of the gas is very well described in terms of the gas parameter $\rho a^3$, with $a$ the s-wave scattering length. The solid phase has also been studied up to high pressures. The gas-solid phase transition occurs at a pressure of 173 bar, a much higher value than suggested by previous approximate descriptions.