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Nature of the metallization transition in solid hydrogen

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Article number035142
<mark>Journal publication date</mark>15/01/2017
<mark>Journal</mark>Physical review B
Issue number3
Volume95
Publication StatusPublished
<mark>Original language</mark>English

Abstract

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
C
2
/
c
,

P
c
,

P
b
c
n
, and
P
6
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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©2017 American Physical Society