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- Letter
Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods
Phys. Rev. B 109, L241111 – Published 11 June, 2024
DOI: https://doi.org/10.1103/PhysRevB.109.L241111
Abstract
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5- to 90-GPa pressures using quantum Monte Carlo methods and many-body perturbation theory. In this range, the system changes from a wide-gap molecular insulator to a semiconductor, altering the nature of the excitations from localized to delocalized. Computed gaps and spectra agree with experiments, proving the ability to predict accurately band gaps of many-body systems in the presence of nuclear quantum and thermal effects.
