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Intrusion of quantum crystallography into classical lands

Yu S, Gillet JM

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2025

Abstract

This article, written on the occasion of the International Year of Quantum Science and Technology, explores the development of alternative approaches to pure-state N-electron wavefunctions in quantum physics. It focuses on Quantum Crystallography tools and explains how the combination of X-ray coherent-elastic and incoherent-inelastic scattering data has enabled the description of mean-electron's quantum behaviour in phase space. The article gives a numerical example using a urea crystal to demonstrate the attainability of recovering a one-electron reduced density matrix and its associated reduced Wigner function. It emphasizes the importance of momentum-space measurements in obtaining a more accurate phase-space picture of electron quantum physics in crystals.

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