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Local models for joint position and momentum density studies

Abstract : Wave-functions based on local models can be built for the computation of electronic properties, with a flexible degree of accuracy. In particular, x-ray or electron scattering related properties (diffraction structure factors and Compton scattering spectra) are of particular interest because of their acute sensitivity to the nature of the chemical bond. Local models are thus relevant in at least two cases the computations of Compton spectra for disordered solids and, in their simplest form, refinement of chemical parameters, such as atomic orbital extension and orbitals mixing, against experimental scattering data set. © Springer Science+Business Media B.V. 2012.
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Submitted on : Monday, August 26, 2019 - 11:28:39 AM
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Jean-Michel Gillet. Local models for joint position and momentum density studies. Local models for joint position and momentum density studies, Springer Netherlands, pp.259-275, 2012, 9789048138364; 9789048138357. ⟨10.1007/978-90-481-3836-4_7⟩. ⟨hal-02270760⟩

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