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Determination of a one-electron reduced density matrix using a coupled pseudo-atom model and a set of complementary scattering data

Abstract : A possible model of one-electron reduced density matrices is presented, adapted from the Hansen-Coppens pseudo-atomic description of electron density [Hansen and Coppens (1978). Acta Cryst. A34, 909-913]. Potential benefits from a joint refinement of the model from X-ray diffraction and deep inelastic scattering data are illustrated. © International Union of Crystallography 2007.
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Submitted on : Monday, August 26, 2019 - 11:28:31 AM
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Jean-Michel Gillet. Determination of a one-electron reduced density matrix using a coupled pseudo-atom model and a set of complementary scattering data. Acta Crystallographica Section A Foundations of Crystallography, 2007, 63 (3), pp.234-238. ⟨10.1107/S0108767307001663⟩. ⟨hal-02270758⟩

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