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Charge, spin and momentum densities simultaneous refinement. From the method to the code
- Source :
- Acta Crystallographica Section A, 26th European Crystallography Meeting, 26th European Crystallography Meeting, Aug 2010, Darnstadt, Germany. pp.s54-s54, ⟨10.1107/S010876731009882X⟩
- Publication Year :
- 2010
- Publisher :
- HAL CCSD, 2010.
-
Abstract
- International audience; We present the latest progress of the Convergence of spin, charge and momentum Electron Density Analysis project. In the last decade, few methods have been proposed to build a quantum model with the goal to refine some of its important features using a set of different experiments. Among these experiments, high resolution x-rays and polarized neutrons diffraction, convergent beam electron diffraction, magnetic and non magnetic X-rays Compton scattering are the most popular. The joint refinement of charge and spin electron densities in position and momentum spaces from a set of different experiments, as those previously mentioned, requires the use of a common quantity known as the “one particle reduced density matrix” (1-RDM). Its role will be briefly presented. We will then explain the model(s), the method and the strategies that were adopted in constructing a general joint refinement computer code. Results from preliminary tests will be described as well as possible future joint studies.
- Subjects :
- Diffraction
Electron density
02 engineering and technology
Electron
010403 inorganic & nuclear chemistry
01 natural sciences
Momentum
Structural Biology
[CHIM.CRIS]Chemical Sciences/Cristallography
[CHIM]Chemical Sciences
refinement
electron density
density matrix
Spin-½
Physics
Compton scattering
Charge density
Charge (physics)
[CHIM.MATE]Chemical Sciences/Material chemistry
021001 nanoscience & nanotechnology
0104 chemical sciences
Computational physics
Classical mechanics
charge density
spin density
momentum density
0210 nano-technology
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Acta Crystallographica Section A, 26th European Crystallography Meeting, 26th European Crystallography Meeting, Aug 2010, Darnstadt, Germany. pp.s54-s54, ⟨10.1107/S010876731009882X⟩
- Accession number :
- edsair.doi.dedup.....b212403004821444303154142848303a
- Full Text :
- https://doi.org/10.1107/S010876731009882X⟩