{"title":"Intrusion of quantum crystallography into classical lands.","authors":"Sizhuo Yu, Jean Michel Gillet","doi":"10.1107/S2052520625000782","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11970120/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica Section B, Structural science, crystal engineering and materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2052520625000782","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍：
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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