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

2023/11/14 by В. П. Горелов, Gorelov, Vitaly, Markus Holzmann +5
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph) #Quantum, superfluid, helium dynamics #Spectroscopy and Laser Applications

paper · pdf · doi:10.48550/arxiv.2311.08506

openalex publication_date 2023/11/14 · openalex created_date 2023/11/17 · openalex updated_date 2026/08/01

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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