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Electron momentum densities from QSGW and $G^0W^0$: Revealing the role of many-body effects within the reduced density matrix

cond-mat.str-el2026-05v1license

Abstract

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 GWGW (G0W0G^0W^0) predictions and with experiment. This comparison reveals significant differences between the QSGW and G0W0G^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 G0W0G^0W^0 theory; although in general the QSGW description of the electronic structure is superior to that of G0W0G^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.

Comments: 16 pages, 6 figures

Cite

@article{arxiv.2605.30204,
  title  = {Electron momentum densities from QSGW and $G^0W^0$: Revealing the role of many-body effects within the reduced density matrix},
  author = {A. D. N. James and J. A. Gould and T. M. Mason and J. Jackson and S. B. Dugdale},
  journal= {arXiv preprint arXiv:2605.30204},
  year   = {2026}
}