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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2605.30204 |
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| _version_ | 1866918529859584000 |
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| author | James, A. D. N. Gould, J. A. Mason, T. M. Jackson, J. Dugdale, S. B. |
| author_facet | James, A. D. N. Gould, J. A. Mason, T. M. Jackson, J. Dugdale, S. B. |
| contents | The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the theoretical ones are invaluable in assessing the successes and failures of the methodology used to generate the theoretical ground-state electronic structure. Here, we present calculations of the Compton profiles of Li, Si, Cr, and Ni using the state-of-the-art QSGW method within the Questaal package compared with density functional theory (DFT), one-shot $GW$ ($G^0W^0$) predictions and with experiment. This comparison reveals significant differences between the QSGW and $G^0W^0$ methods which we attribute to the distinction between the single particle density provided by the QSGW method and the many-body density that we construct from the $G^0W^0$ theory; although in general the QSGW description of the electronic structure is superior to that of $G^0W^0$, we find the use of the many-body reduced density matrix is key to improving the agreement of the Compton profile with experiment. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_30204 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electron momentum densities from QSGW and $G^0W^0$: Revealing the role of many-body effects within the reduced density matrix James, A. D. N. Gould, J. A. Mason, T. M. Jackson, J. Dugdale, S. B. Strongly Correlated Electrons The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the theoretical ones are invaluable in assessing the successes and failures of the methodology used to generate the theoretical ground-state electronic structure. Here, we present calculations of the Compton profiles of Li, Si, Cr, and Ni using the state-of-the-art QSGW method within the Questaal package compared with density functional theory (DFT), one-shot $GW$ ($G^0W^0$) predictions and with experiment. This comparison reveals significant differences between the QSGW and $G^0W^0$ methods which we attribute to the distinction between the single particle density provided by the QSGW method and the many-body density that we construct from the $G^0W^0$ theory; although in general the QSGW description of the electronic structure is superior to that of $G^0W^0$, we find the use of the many-body reduced density matrix is key to improving the agreement of the Compton profile with experiment. |
| title | Electron momentum densities from QSGW and $G^0W^0$: Revealing the role of many-body effects within the reduced density matrix |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2605.30204 |