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@article{Azadi:2017:10.1103/PhysRevB.95.035142,
author = {Azadi, S and Drummond, ND and Foulkes, WMC},
doi = {10.1103/PhysRevB.95.035142},
journal = {Physical Review. B, Condensed Matter},
title = {Nature of the metallization transition in solid hydrogen},
url = {http://dx.doi.org/10.1103/PhysRevB.95.035142},
volume = {95},
year = {2017}
}

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TY  - JOUR
AB  - We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the C2/c, Pc, Pbcn, and P63/mstructures at pressures of 250, 300, and 350 GPa are calculated using the fixed-node diffusion quantum Monte Carlo (DMC) method. The difference between the mean-field and many-body band gaps at the same density is found to be almost independent of system size and can therefore be applied as a scissor correction to the mean-field gap of an infinite system to obtain an estimate of the many-body gap in the thermodynamic limit. By comparing our static-nucleus DMC energy gaps with available experimental results, we demonstrate the important role played by nuclear quantum effects in the electronic structure of solid hydrogen.
AU  - Azadi,S
AU  - Drummond,ND
AU  - Foulkes,WMC
DO  - 10.1103/PhysRevB.95.035142
PY  - 2017///
SN  - 0163-1829
TI  - Nature of the metallization transition in solid hydrogen
T2  - Physical Review. B, Condensed Matter
UR  - http://dx.doi.org/10.1103/PhysRevB.95.035142
UR  - http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.035142
UR  - http://hdl.handle.net/10044/1/43915
VL  - 95
ER  -

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Matthew Foulkes

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