Quantum Crystallography: Current Developments and Future Perspectives - Université de Lorraine Access content directly
Journal Articles Chemistry - A European Journal Year : 2018

Quantum Crystallography: Current Developments and Future Perspectives

Piero Macchi
  • Function : Author
  • PersonId : 1008094
Holger Ott
  • Function : Author
Simon Grabowsky

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.
Fichier principal
Vignette du fichier
Viewpoint_Paper_2ndVErsion_final.pdf (27.05 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-01819260 , version 1 (29-05-2020)

Identifiers

Cite

Alessandro Genoni, Lukas Bucinsky, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, et al.. Quantum Crystallography: Current Developments and Future Perspectives. Chemistry - A European Journal, 2018, 24 (43), pp.10881-10905. ⟨10.1002/chem.201705952⟩. ⟨hal-01819260⟩
684 View
65 Download

Altmetric

Share

Gmail Facebook X LinkedIn More