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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Nature of the metallization transition in solid hydrogen
AU - Azadi, Sam
AU - Drummond, Neil David
AU - Foulkes, W. M. C.
N1 - ©2017 American Physical Society
PY - 2017/1/15
Y1 - 2017/1/15
N2 - 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.
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.
U2 - 10.1103/PhysRevB.95.035142
DO - 10.1103/PhysRevB.95.035142
M3 - Journal article
VL - 95
JO - Physical review B
JF - Physical review B
SN - 1098-0121
IS - 3
M1 - 035142
ER -