Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods

• URL: http://arxiv.org/abs/2311.08506v2
• Date: Mon, 20 May 2024 10:10:45 GMT
• Title: Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods
• Authors: Vitaly Gorelov, Markus Holzmann, David M. Ceperley, Carlo Pierleoni,
• Abstract summary: We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures. 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.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 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 presence of nuclear quantum and thermal effects.

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