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Nature of the Metalization Transition in Solid Hydrogen

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In this talk an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure will be presented. The excitonic and quasiparticle energy band gaps of four molecular 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.

This talk is part of the Electronic Structure Discussion Group series.

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