Work

Determination of the one-electron reduced Wigner function for a molecular crystal

Year: 2026

Type: article

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.

Source: Acta Crystallographica Section A Foundations and Advances

DOI: 10.1107/s2053273326009678

Authors: Sizhuo Yu, Jean-Michel Gillet

Institutions: Centre National de la Recherche Scientifique, Université Paris-Saclay, CentraleSupélec

Language: English

Topic: X-ray Diffraction in Crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,430

Funder: China Scholarship Council