Physics – Chemical Physics
Scientific paper
2001-12-21
J. Chem. Phys. 117, pp. 6915-6921 (2002)
Physics
Chemical Physics
19 pages, 9 figures, 3 tables. Currently submitted to PRB
Scientific paper
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.
Becker Pierre J.
Gillet Jean-Michel
Ragot Sebastien
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