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dc.contributor.authorDrummond, NDen
dc.contributor.authorMonserrat Sanchez, Bartomeuen
dc.contributor.authorLloyd-Williams, Jonathanen
dc.contributor.authorLópez, Ríos Pen
dc.contributor.authorPickard, Christopheren
dc.contributor.authorNeeds, Richarden
dc.date.accessioned2015-07-09T14:28:25Z
dc.date.available2015-07-09T14:28:25Z
dc.date.issued2015-07-28en
dc.identifier.citationDrummond et al. Nature Communications (2015) Vol. 6, Article number 7794. doi: 10.1038/ncomms8794en
dc.identifier.issn2041-1723
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/248875
dc.description.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.
dc.description.sponsorshipWe thank Dominik Jochym for help with the implementation of the BLYP density functional. Financial support was provided by the Engineering and Physical Sciences Research Council (EPSRC), U.K. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. Additional calculations were performed on the Cambridge High Performance Computing Service facility Darwin and the N8 high-performance computing facility provided and funded by the N8 consortium and EPSRC (Grant No. EP/K000225/1). We thank Dominik Jochym for help with the mplementation of the BLYP density functional. Financial support was provided by the Engineering and Physical Sciences Research Council (EPSRC), U.K. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. Additional calculations were performed on the Cambridge High Performance Computing Service facility Darwin and the N8 high-performance computing facility provided and funded by the N8 consortium and EPSRC (Grant No. EP/K000225/1).
dc.languageEnglishen
dc.language.isoenen
dc.publisherNPG
dc.rightsAttribution 2.0 UK: England & Wales
dc.rights.urihttp://creativecommons.org/licenses/by/2.0/uk/
dc.titleQuantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressuresen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared from Nature Publishing Group via http://dx.doi.org/10.1038/ncomms8794en
prism.number7794en
prism.publicationDate2015en
prism.publicationNameNature Communicationsen
prism.volume6en
dc.rioxxterms.funderEPSRC
dc.rioxxterms.projectidEP/K000225/1
dc.rioxxterms.projectidEP/K000225/1
dcterms.dateAccepted2015-06-10en
rioxxterms.versionofrecord10.1038/ncomms8794en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2015-07-28en
dc.contributor.orcidMonserrat Sanchez, Bartomeu [0000-0002-4233-4071]
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.contributor.orcidNeeds, Richard [0000-0002-5497-9440]
dc.identifier.eissn2041-1723
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/J017639/1)
pubs.funder-project-idEPSRC (EP/K037870/1)
pubs.funder-project-idEPSRC (EP/F032773/1)


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Attribution 2.0 UK: England & Wales
Except where otherwise noted, this item's licence is described as Attribution 2.0 UK: England & Wales