Quantum Crystallography: Current Developments and Future Perspectives

Alessandro Genoni, Lukas Bučinský, Nicolas Claiser, Julia Contreras‐García, Birger Dittrich , Ulf Ryde, Simon Grabowsky

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Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal struc- tures. Due to this natural synergy, nowadays accurate distri- butions of electrons in space can be obtained from diffrac- tion and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matri- ces from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the ac- curacy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experi- ments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. There- fore, we give an overview over current research that is relat- ed 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 dis- cussions around QCr, but not to find a final definition of the field.
Original languageEnglish
Pages (from-to)10881-10905
JournalChemistry: A European Journal
Publication statusPublished - 2018 Feb 28

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Subject classification (UKÄ)

  • Theoretical Chemistry


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