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Depositordc.contributorAckland, GJ
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Data Creatordc.creatorMagdau, Ioan
Data Creatordc.creatorAckland, Graeme J
Date Accessioneddc.date.accessioned2015-12-01T10:12:02Z
Date Availabledc.date.available2016-03-01T05:15:15Z
Citationdc.identifier.citationMagdau, Ioan; Ackland, Graeme J. (2016). Theory of high pressure hydrogen, made simple / AIRAPT 2015 data, 2015 [dataset]. University of Edinburgh. https://doi.org/10.7488/ds/364.en
Persistent Identifierdc.identifier.urihttp://hdl.handle.net/10283/934
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/364
Dataset Description (abstract)dc.description.abstractWe report molecular dynamics calculations for Phase I of hydrogen which show that all the phase transitions can be understood in a classical model with simple treatment of exchange-correlation. We present code for a simple thermodynamic model of high pressure hydrogen which allows us to discuss the thermodynamics of the phase boundaries of Phase I. - This dataset includes code for extracting figures/movies in xyz format, phase diagram code in octave. The work was undertaken at the ARCHER facility at the University of Edinburgh.en_UK
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburghen_UK
Relation (Is Referenced By)dc.relation.isreferencedbyhttp://arxiv.org/abs/1512.00063en_UK
Relation (Is Referenced By)dc.relation.isreferencedby"Theory of high pressure hydrogen, made simple" Magdau, IB; Balm, F; Ackland, GJ. (2015) arXiv:1512.00063
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Sourcedc.sourceIoan Magdau, Floris Balm - CASTEP calculations.
Subject Classificationdc.subject.classificationPhysical Sciences::Computational Physicsen_UK
Titledc.titleTheory of high pressure hydrogen, made simple / AIRAPT 2015 dataen_UK
Alternative Titledc.title.alternativeHigh pressure AIMD runs for hydrogen – trajectoriesen
Typedc.typedataseten_UK

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