Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics

TL;DR

This paper presents a novel ab-initio molecular dynamics scheme using quantum Monte Carlo to simulate high-pressure liquid hydrogen, demonstrating its stability at around 300 GPa and 400 K.

Contribution

The paper introduces an efficient quantum Monte Carlo-based molecular dynamics method that reduces force variance and incorporates statistical noise for finite-temperature simulations.

Findings

Supports stability of liquid hydrogen at high pressure and temperature

Demonstrates the feasibility of large-scale quantum Monte Carlo simulations

Provides insights into high-pressure hydrogen phases

Abstract

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at \simeq 300GPa and \simeq 400K.