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

N. D. Drummond (), Bartomeu Monserrat, Jonathan H. Lloyd-Williams, P. López Ríos, Chris J. Pickard and R. J. Needs
Additional contact information
N. D. Drummond: Lancaster University
Bartomeu Monserrat: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge
Jonathan H. Lloyd-Williams: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge
P. López Ríos: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge
Chris J. Pickard: University College London
R. J. Needs: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge

Nature Communications, 2015, vol. 6, issue 1, 1-6

Abstract: 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 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.

Date: 2015
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/ncomms8794 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:6:y:2015:i:1:d:10.1038_ncomms8794

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms8794

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().