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

Repository URI

https://www.repository.cam.ac.uk/handle/1810/248864

Repository DOI

https://doi.org/10.17863/CAM.69166
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anharmonic.zip (508.93 KB)
 dft.zip (83.79 KB)
 dmc.zip (99.36 MB)
 vmc.zip (4.5 MB)
 description.txt (12.34 KB)

Type

Dataset

Change log

Authors

Description

These data support "Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures" published in Nature Communications: http://dx.doi.org/10.1038/ncomms8794

Version

Software / Usage instructions

CASTEP files are compatible with CASTEP version 6.11 and later. For information on how to get a copy of CASTEP visit: http://www.castep.org - CASINO files are compatible with CASINO version 2.12 and later. For information on how to get a copy of CASINO visit: http://vallico.net/casinoqmc/ - For information on the CAESAR anharmonic corrections research code email bm418 at cam.ac.uk.

Keywords

hydrogen, solid hydrogen, high pressure, phase diagram, electronic structure, density functional theory, quantum monte carlo, anharmonicity

Publisher

University of Cambridge

Rights and licensing

Attribution-ShareAlike 2.0 UK: England & Wales
Except where otherwised noted, this item's license is described as Attribution-ShareAlike 2.0 UK: England & Wales
Sponsorship
This work was supported by the EPSRC [grant number EP/K000225/1], the US Department of Energy [grant number DE-AC05-00OR22725], and N8 consortium.

Relationships

Supplements:
https://doi.org/10.1038/ncomms8794

Collections

Research Data - Physics
Symplectic mapped items for data match