dorsal/arxiv
View SchemaA cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments
| Authors | Sebastien Ragot, Jean-Michel Gillet, Pierre J Becker |
|---|---|
| Categories | |
| ArXiv ID | physics/0112078 |
| URL | https://arxiv.org/abs/physics/0112078 |
| DOI | 10.1063/1.1506912 |
| Journal | J. Chem. Phys. 117, pp. 6915-6921 (2002) |
Abstract
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.
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"abstract": "In this paper we show that 1-electron properties such as Compton profiles and\nstructure factors of crystals can be asymptotically retrieved through\ncluster-based calculations, followed by an appropriate partition of the\n1-electron reduced density matrix (1RDM). This approach, conceptually simple,\nis checked with respects to both position and momentum spaces simultaneously\nfor insulators and a covalent crystal. Restricting the calculations to small\nclusters further enables a fair description of local correlation effects in\nionic compounds, which improves both Compton profiles and structure factors vs.\ntheir experimentally determined counterparts.",
"arxiv_id": "physics/0112078",
"authors": [
"Sebastien Ragot",
"Jean-Michel Gillet",
"Pierre J Becker"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"physics.atm-clus",
"physics.atom-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1506912",
"journal_ref": "J. Chem. Phys. 117, pp. 6915-6921 (2002)",
"title": "A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments",
"url": "https://arxiv.org/abs/physics/0112078"
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