Determination of the one-electron reduced Wigner function for a molecular crystal
- 1Université Paris-Saclay, CentraleSupélec, CNRS, Laboratoire SPMS, 91190, Gif-sur-Yvette, France
Abstract
The Wigner function provides a complete phase-space representation of a quantum state. Yet, direct experimental access to such a quantity for electrons in crystalline solids remains an elusive goal. Here, we report the first reconstruction of an experimental one-electron Wigner function in a molecular crystal. By jointly refining an ensemble N-representable model against high-resolution X-ray diffraction structure factors and directional Compton profiles, we reconstruct a 6D phase-space distribution consistent with both position- and momentum-space data. The reconstructed Wigner function exhibits pronounced negative regions that provide a direct indication of the non-classical nature of the electronic state and shows remarkable agreement with correlated post-Hartree–Fock calculations. Our results demonstrate that complementary scattering experiments can be unified within a single phase-space tomography approach, opening a route towards experimentally reconstructed electron quantum states in crystalline materials.
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BibTeX
@article{yu2026determination,
title = {{Determination of the one-electron reduced Wigner function for a molecular crystal}},
author = {Sizhuo Yu and Jean-Michel Gillet},
journal = {Acta Crystallographica Section A: Foundations and Advances},
year = {2026},
month = oct,
doi = {10.1107/s2053273326009678},
url = {https://doi.org/10.1107/s2053273326009678},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Determination of the one-electron reduced Wigner function for a molecular crystal
AU - Sizhuo Yu
AU - Jean-Michel Gillet
PY - 2026
DA - 2026/10/09
JO - Acta Crystallographica Section A: Foundations and Advances
DO - 10.1107/s2053273326009678
UR - https://doi.org/10.1107/s2053273326009678
AB - The Wigner function provides a complete phase-space representation of a quantum state. Yet, direct experimental access to such a quantity for electrons in crystalline solids remains an elusive goal. Here, we report the first reconstruction of an experimental one-electron Wigner function in a molecular crystal. By jointly refining an ensemble N-representable model against high-resolution X-ray diffraction structure factors and directional Compton profiles, we reconstruct a 6D phase-space distribution consistent with both position- and momentum-space data. The reconstructed Wigner function exhibits pronounced negative regions that provide a direct indication of the non-classical nature of the electronic state and shows remarkable agreement with correlated post-Hartree–Fock calculations. Our results demonstrate that complementary scattering experiments can be unified within a single phase-space tomography approach, opening a route towards experimentally reconstructed electron quantum states in crystalline materials.
SN - 2053-2733
ER -