Journal
PHYSICAL REVIEW B
Volume 95, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.035142
Keywords
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Funding
- UK Engineering and Physical Science Research Council [EP/K038141/1]
- Thomas Young Centre [TYC-101]
- PRACE-3IP project [FP7 RI-312763]
- EPSRC [EP/K038141/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K038141/1] Funding Source: researchfish
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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 P6(3)/m structures 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.
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