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Article Dans Une Revue Journal of Chemical Physics Année : 2002

A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments

Résumé

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced density matrix (1RDM). This approach, conceptually simple, is checked with respects to both position and momentum spaces simultaneously for insulators and a covalent crystal. Restricting the calculations to small clusters further enables a fair description of local correlation effects in ionic compounds, which improves both Compton profiles and structure factors vs. their experimentally determined counterparts.

Dates et versions

hal-00122077 , version 1 (26-12-2006)

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Sebastien Ragot, Jean-Michel Gillet, Pierre J. Becker. A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments. Journal of Chemical Physics, 2002, 117, pp.6915-6921. ⟨hal-00122077⟩
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