Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen

Details Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen

2006-03-28

arxiv.org/abs/cond-mat/0603750v2

Phys. Rev. Lett. 97, 235702 (2006)

Physics

Condensed Matter

Statistical Mechanics

4 pages, 5 figures; content changed; accepted for publication in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.97.235702

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in fluid hydrogen using an alternative simulation technique in which electronic correlation is computed within quantum Monte Carlo, the so-called Coupled Electron Ion Monte Carlo (CEIMC) method. We find no evidence for a first-order liquid-liquid phase transition.

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