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Quantum Crystallography: Current Developments and Future Perspectives

Alessandro Genoni 1 Lukas Bucinsky 2 Nicolas Claiser 3 Julia Contreras-García 4 Birger Dittrich 5 Paulina Dominiak 6 Enrique Espinosa 3 Carlo Gatti 7 Paolo Giannozzi 8 Jean-Michel Gillet 9 Dylan Jayatilaka 10 Piero Macchi 11 Anders Ø. Madsen 12 Louis Massa 13 Cherif Matta 14 Kenneth Merz 15 Philip Nakashima 16 Holger Ott 17 Ulf Ryde 18 Karlheinz Schwarz 19 Marek Sierka 20 Simon Grabowsky 21 
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.
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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⟩

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