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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/afb24e17-5915-4360-a1be-a5018f3692a0
- author
- Genoni, Alessandro
; Bučinský, Lukas
; Claiser, Nicolas
; Contreras‐García, Julia
; Dittrich, Birger
; Ryde, Ulf
LU
and Grabowsky, Simon
- organization
- publishing date
- 2018-02-28
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemistry: A European Journal
- volume
- 24
- pages
- 10881 - 10905
- publisher
- Wiley-Blackwell
- external identifiers
-
- pmid:29488652
- scopus:85049341107
- ISSN
- 1521-3765
- DOI
- 10.1002/chem.201705952
- language
- English
- LU publication?
- yes
- additional info
- The authors listed here are only a few of all authors. For information about all authors of the publication, please see the original publication.
- id
- afb24e17-5915-4360-a1be-a5018f3692a0
- date added to LUP
- 2019-01-27 11:09:55
- date last changed
- 2023-04-09 02:46:59
@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-Blackwell}},
series = {{Chemistry: A European Journal}},
title = {{Quantum Crystallography: Current Developments and Future Perspectives}},
url = {{https://lup.lub.lu.se/search/files/57285613/240_qm_cryst.pdf}},
doi = {{10.1002/chem.201705952}},
volume = {{24}},
year = {{2018}},
}