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

J.-M. Gillet (1)

1 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

A possible model of one-electron reduced density matrices is presented, adapted from the Hansen-Coppens pseudo-atomic description of electron density [Hansen & 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.

Domaines: Chimie-Physique [physics.chem-ph]; Matériaux

J.-M. Gillet. Determination of a one electron reduced density matrix using a coupled pseudo-atoms model and a set of complementary scattering data. Acta Crystallographica [1948-1967], 2007, 63 (3), pp.234-238. ⟨10.1107/S0108767307001663⟩. ⟨hal-00176429⟩