TY - JOUR
T1 - Quantum crystallography
T2 - current developments and future perspectives
AU - Genoni, Alessandro
AU - Bucinsky, Lukas
AU - Claiser, Nicolas
AU - Contreras-garcia, Julia
AU - Dittrich, Birger
AU - Dominiak, Paulina M.
AU - Espinosa, Enrique
AU - Gatti, Carlo
AU - Giannozzi, Paolo
AU - Gillet, Jean-michel
AU - Jayatilaka, Dylan
AU - Macchi, Piero
AU - Madsen, Anders Østergaard
AU - Massa, Louis J.
AU - Matta, Cherif F.
AU - Merz, Kenneth M.
AU - Nakashima, Philip N. H.
AU - Ott, Holger
AU - Ryde, Ulf
AU - Schwarz, Karlheinz
AU - Sierka, Marek
AU - Grabowsky, Simon
PY - 2018/8/1
Y1 - 2018/8/1
N2 - 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.
AB - 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.
U2 - 10.1002/chem.201705952
DO - 10.1002/chem.201705952
M3 - Journal article
C2 - 29488652
SN - 0947-6539
VL - 24
SP - 10881
EP - 10905
JO - Chemistry: A European Journal
JF - Chemistry: A European Journal
IS - 43
ER -