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Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

Research output: Contribution to Journal/MagazineJournal articlepeer-review

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  • Neil D. Drummond
  • Bartomeu Monserrat
  • Jonathan H. Lloyd-Williams
  • P. Lopez Rios
  • Chris J. Pickard
  • R. J. Needs
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Article number7794
<mark>Journal publication date</mark>28/07/2015
<mark>Journal</mark>Nature Communications
Volume6
Number of pages6
Publication StatusPublished
<mark>Original language</mark>English

Abstract

Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400[thinsp]GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases.

Bibliographic note

Supplementary information available for this article at http://www.nature.com/ncomms/2015/150728/ncomms8794/suppinfo/ncomms8794S1.html