Determination of a one-electron reduced density matrix using a coupled pseudo-atom model and a set of complementary scattering data.
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.
Gillet
Jean Michel
JM
Ecole Centrale Paris, Laboratoire SPMS, UMR CNRS 8580, 92295 Châtenay-Malabry CEDEX, France. jean-michel.gillet@ecp.fr