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)

1 LPCT - Laboratoire de Physique et Chimie Théoriques
2 STU - Slovak University of Technology in Bratislava
3 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
4 LCT - Laboratoire de chimie théorique
5 Georg-August-University = Georg-August-Universität Göttingen
6 Faculty of Chemistry [Warsaw]
7 CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari
8 Università degli Studi di Udine - University of Udine [Italie]
9 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides
10 UWA - The University of Western Australia
11 Department of Chemistry and Biochemistry [Bern]
12 UCPH - University of Copenhagen = Københavns Universitet
13 Hunter College [CUNY, New York]
14 MSVU - Mount Saint Vincent University [Halifax]
15 Michigan State University [East Lansing]
16 School of Chemistry, Monash University, 3800 Clayton, Victoria (Australie)
17 BRUKER - Bruker Germany
18 Skane University Hospital [Lund]
19 TU Wien - Vienna University of Technology = Technische Universität Wien
20 Friedrich-Schiller-Universität = Friedrich Schiller University Jena [Jena, Germany]
21 School of chemistry and biochemistry

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.

Domaines: Physique [physics]; Matière Condensée [cond-mat]; Science des matériaux [cond-mat.mtrl-sci]

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⟩