Position and momentum densities. Complementarity at work: refining a quantum model from different data sets |
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Authors: | Jean-Michel Gillet Pierre J. Becker |
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Affiliation: | Laboratoire Structures, Propriétés et Modélisation des Solides, UMR CNRS 8580, École Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry Cedex, France |
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Abstract: | Although Bragg and Compton scattering are well-established techniques, only very few attempts to simultaneously combine information originating from these two experiments have been made so far. This remark also holds for Bragg neutron magnetic combined with X-ray scattering. We propose a quite general procedure to refine a quantum model from different data sets using basic Bayesian probability theory. As an illustration, a qualitative preliminary study to extract chemical information such as charge transfer in ionic-covalent compounds is reported. |
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Keywords: | C. Ab initio calculations C. X-ray diffraction D. Electronic structure |
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