Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866929347447750656 |
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| author | Gorelov, Vitaly Holzmann, Markus Ceperley, David M. Pierleoni, Carlo |
| author_facet | Gorelov, Vitaly Holzmann, Markus Ceperley, David M. Pierleoni, Carlo |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_08506 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods Gorelov, Vitaly Holzmann, Markus Ceperley, David M. Pierleoni, Carlo Materials Science Computational Physics Quantum Physics 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. |
| title | Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods |
| topic | Materials Science Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2311.08506 |