Quantum crystallography: current developments and future perspectives

Alessandro Genoni, Lukas Bučinský, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Madsen, Lou Massa, Chérif F. Matta, Kenneth M. Merz, Philip N.H. Nakashima, Holger Ott, Ulf Ryde, Karlheinz SchwarzMarek Sierka, Simon Grabowsky

Research output: Contribution to journalArticleOtherpeer-review

54 Citations (Scopus)

Abstract

Crystallography 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.

Original languageEnglish
Pages (from-to)10881-10905
Number of pages25
JournalChemistry - A European Journal
Volume24
Issue number43
DOIs
Publication statusPublished - 1 Aug 2018

Keywords

  • crystallography
  • quantum mechanics
  • scattering

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