Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 24, Issue 43, Pages 10881-10905Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201705952
Keywords
crystallography; quantum mechanics; scattering
Categories
Funding
- Centre Europeen de Calcul Atomique et Moleculaire
- Bruker AXS GmbH
- WIEN2k
- TURBOMOLE GmbH
- French Chemical Society (SCF)
- Metropole du Grand Nancy
- French Research Agency (ANR) [ANR-17-CE29-0005, ANR-08-BLAN-0091-01]
- VEGA [1/0598/16, 1/0871/16]
- APVV [APVV-15-0079, APVV-15-0053]
- CINES/CEA CCRT/IDRIS [x2016087449]
- Danmarks Grundforskningsfond [DNRF93]
- EU through the MaX Centre of Excellence [67b598]
- Swiss National Science Foundation [160157]
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Foundation for Innovation (CFI)
- Lady Davis Fellowship Trusts AMP
- The Hebrew University of Jerusalem
- Mount Saint Vincent University
- Australian Research Council [FT110100427]
- Swedish research council [20145540]
- DFG within Emmy Noether [GR 4451/1-1]
Ask authors/readers for more resources
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.
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