Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
10.1038/ncomms8794
Crossref journal-article
Springer Science and Business Media LLC
Nature Communications (297)
Abstract

AbstractEstablishing 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 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.

Bibliography

Drummond, N. D., Monserrat, B., Lloyd-Williams, J. H., Ríos, P. L., Pickard, C. J., & Needs, R. J. (2015). Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures. Nature Communications, 6(1).

Authors 6
  1. N. D. Drummond (first)
  2. Bartomeu Monserrat (additional)
  3. Jonathan H. Lloyd-Williams (additional)
  4. P. López Ríos (additional)
  5. Chris J. Pickard (additional)
  6. R. J. Needs (additional)
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Dates
Type When
Created 10 years, 1 month ago (July 28, 2015, 6:12 a.m.)
Deposited 2 years, 8 months ago (Jan. 5, 2023, 6:11 a.m.)
Indexed 1 week, 5 days ago (Aug. 23, 2025, 9:53 p.m.)
Issued 10 years, 1 month ago (July 28, 2015)
Published 10 years, 1 month ago (July 28, 2015)
Published Online 10 years, 1 month ago (July 28, 2015)
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@article{Drummond_2015, title={Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures}, volume={6}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/ncomms8794}, DOI={10.1038/ncomms8794}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Drummond, N. D. and Monserrat, Bartomeu and Lloyd-Williams, Jonathan H. and Ríos, P. López and Pickard, Chris J. and Needs, R. J.}, year={2015}, month=jul }