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

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dc.creatorDelaney, Kris T.
dc.creatorPierleoni, Carlo
dc.creatorCeperley, D. M.
dc.date2006-03-28
dc.date2006-12-09
dc.date.accessioned2026-07-07T07:05:01Z
dc.date.available2026-07-07T07:05:01Z
dc.descriptionA 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.
dc.description4 pages, 5 figures; content changed; accepted for publication in Phys. Rev. Lett
dc.identifierhttps://arxiv.org/abs/cond-mat/0603750
dc.identifierhttp://arxiv.org/abs/cond-mat/0603750
dc.identifierPhys. Rev. Lett. 97, 235702 (2006)
dc.identifierdoi:10.1103/PhysRevLett.97.235702
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/109535
dc.subjectStatistical Mechanics
dc.titleQuantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen
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