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Charge, spin and momentum densities simultaneous refinement. From the method to the code

Authors :
Pierre J. Becker
Ana Borta
Nicolas Claiser
Olga Iasco
Yurii Ciumacov
Mohamed Souhassou
Dominique Luneau
Claude Lecomte
M. Deutsch
Pietro Cortona
Sébastien Pillet
Béatrice Gillon
Jean-Michel Gillet
Institut Jean Barriol (IJB)
Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)
Laboratoire Structures, Propriétés et Modélisation des solides (SPMS)
Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)
Laboratoire Léon Brillouin (LLB - UMR 12)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay
LLB - Nouvelles frontières dans les matériaux quantiques (NFMQ)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay
Laboratoire des Multimatériaux et Interfaces (LMI)
Université Claude Bernard Lyon 1 (UCBL)
Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
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.

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⟩