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Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods

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  • Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods
Author
Vitaly Gorelov
Markus Holzmann
David Ceperley
Carlo Pierleoni
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.
Year of Publication
2024
Journal
Physical Review B
Volume
109
ISSN Number
24699969
DOI
10.1103/PhysRevB.109.L241111
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