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Quantum Crystallography: Current Developments and Future Perspectives

Genoni, Alessandro; Bučinský, Lukas ; Claiser, Nicolas ; Contreras‐García, Julia ; Dittrich , Birger; Ryde, Ulf LU and Grabowsky, Simon (2018) In Chemistry: A European Journal 24. p.10881-10905
Abstract
Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal struc- tures. Due to this natural synergy, nowadays accurate distri- butions of electrons in space can be obtained from diffrac- tion and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matri- ces from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the ac- curacy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experi- ments... (More)
Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal struc- tures. Due to this natural synergy, nowadays accurate distri- butions of electrons in space can be obtained from diffrac- tion and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matri- ces from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the ac- curacy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experi- ments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. There- fore, we give an overview over current research that is relat- ed 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 dis- cussions around QCr, but not to find a final definition of the field. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemistry: A European Journal
volume
24
pages
10881 - 10905
publisher
Wiley Online Library
external identifiers
  • scopus:85049341107
ISSN
1521-3765
DOI
10.1002/chem.201705952
language
English
LU publication?
yes
id
afb24e17-5915-4360-a1be-a5018f3692a0
date added to LUP
2019-01-27 11:09:55
date last changed
2019-10-15 06:57:05
@article{afb24e17-5915-4360-a1be-a5018f3692a0,
  abstract     = {Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal struc- tures. Due to this natural synergy, nowadays accurate distri- butions of electrons in space can be obtained from diffrac- tion and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matri- ces from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the ac- curacy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experi- ments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. There- fore, we give an overview over current research that is relat- ed 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 dis- cussions around QCr, but not to find a final definition of the field.},
  author       = {Genoni, Alessandro and Bučinský, Lukas  and Claiser, Nicolas  and Contreras‐García, Julia  and Dittrich , Birger and Ryde, Ulf and Grabowsky, Simon },
  issn         = {1521-3765},
  language     = {eng},
  month        = {02},
  pages        = {10881--10905},
  publisher    = {Wiley Online Library},
  series       = {Chemistry: A European Journal},
  title        = {Quantum Crystallography: Current Developments and Future Perspectives},
  url          = {http://dx.doi.org/10.1002/chem.201705952},
  volume       = {24},
  year         = {2018},
}