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Quantum Crystallography: Current Developments and Future Perspectives

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cris.lastimport.scopus2024-02-12T19:51:03Z
dc.abstract.enCrystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorGenoni, Alessandro
dc.contributor.authorGillet, Jean-Michel
dc.contributor.authorGiannozzi, Paolo
dc.contributor.authorGatti, Carlo
dc.contributor.authorDominiak, Paulina
dc.contributor.authorClaiser, Nicolas
dc.contributor.authorBucinsky, Lukas
dc.contributor.authorEspinosa, Enrique
dc.contributor.authorDittrich, Birger
dc.contributor.authorContreras-Garcia, Julia
dc.contributor.authorSierka, Marek
dc.date.accessioned2024-01-25T18:44:44Z
dc.date.available2024-01-25T18:44:44Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number43
dc.description.volume24
dc.identifier.doi10.1002/CHEM.201705952
dc.identifier.issn0947-6539
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/117705
dc.identifier.weblinkhttps://onlinelibrary.wiley.com/loi/15213765/year/2018
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemistry - A European Journal
dc.relation.pages10881-10905
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.encrystallography · quantum mechanics · scattering
dc.titleQuantum Crystallography: Current Developments and Future Perspectives
dc.typeJournalArticle
dspace.entity.typePublication