Quantum crystallography: current developments and future perspectives

Alessandro Genoni; Lukas Bucinsky; Nicolas Claiser; Julia Contreras-garcia; Birger Dittrich; Paulina M. Dominiak; Enrique Espinosa; Carlo Gatti; Paolo Giannozzi; Jean-michel Gillet; Dylan Jayatilaka; Piero Macchi; Anders Østergaard Madsen; Louis J. Massa; Cherif F. Matta; Kenneth M. Merz; Philip N. H. Nakashima; Holger Ott; Ulf Ryde; Karlheinz Schwarz; Marek Sierka; Simon Grabowsky

doi:10.1002/chem.201705952

Quantum crystallography: current developments and future perspectives

Alessandro Genoni, Lukas Bucinsky, Nicolas Claiser, Julia Contreras-garcia, Birger Dittrich, Paulina M. Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Østergaard Madsen, Louis J. Massa, Cherif F. Matta, Kenneth M. Merz, Philip N. H. Nakashima, Holger Ott, Ulf Ryde, Karlheinz SchwarzMarek Sierka, Simon Grabowsky

Department of Chemistry

56 Citations (Scopus)

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.

Original language	English
Journal	Chemistry - A European Journal
Volume	24
Issue number	43
Pages (from-to)	10881-10905
Number of pages	25
ISSN	0947-6539
DOIs	https://doi.org/10.1002/chem.201705952
Publication status	Published - 1 Aug 2018

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Genoni, A., Bucinsky, L., Claiser, N., Contreras-garcia, J., Dittrich, B., Dominiak, P. M., Espinosa, E., Gatti, C., Giannozzi, P., Gillet, J., Jayatilaka, D., Macchi, P., Madsen, A. Ø., Massa, L. J., Matta, C. F., Merz, K. M., Nakashima, P. N. H., Ott, H., Ryde, U., ... Grabowsky, S. (2018). Quantum crystallography: current developments and future perspectives. Chemistry - A European Journal, 24(43), 10881-10905. https://doi.org/10.1002/chem.201705952

Genoni, A, Bucinsky, L, Claiser, N, Contreras-garcia, J, Dittrich, B, Dominiak, PM, Espinosa, E, Gatti, C, Giannozzi, P, Gillet, J, Jayatilaka, D, Macchi, P, Madsen, AØ, Massa, LJ, Matta, CF, Merz, KM, Nakashima, PNH, Ott, H, Ryde, U, Schwarz, K, Sierka, M & Grabowsky, S 2018, 'Quantum crystallography: current developments and future perspectives', Chemistry - A European Journal, vol. 24, no. 43, pp. 10881-10905. https://doi.org/10.1002/chem.201705952

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title = "Quantum crystallography: current developments and future perspectives",

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.",

author = "Alessandro Genoni and Lukas Bucinsky and Nicolas Claiser and Julia Contreras-garcia and Birger Dittrich and Dominiak, {Paulina M.} and Enrique Espinosa and Carlo Gatti and Paolo Giannozzi and Jean-michel Gillet and Dylan Jayatilaka and Piero Macchi and Madsen, {Anders {\O}stergaard} and Massa, {Louis J.} and Matta, {Cherif F.} and Merz, {Kenneth M.} and Nakashima, {Philip N. H.} and Holger Ott and Ulf Ryde and Karlheinz Schwarz and Marek Sierka and Simon Grabowsky",

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AU - Genoni, Alessandro

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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

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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.

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JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

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ER -

Quantum crystallography: current developments and future perspectives

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