Data for "Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures"
Repository URI
Repository DOI
No Thumbnail Available
Type
Dataset
Change log
Authors
Drummond, N. D.
Monserrat, Bartomeu
Lloyd-Williams, Jonathan H.
Lopez Rios, P.
Pickard, Chris J.
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
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.