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Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

Authors :
Alessandro Erba
Yoshiharu Sakurai
Cesare Pisani
Ryutaro Yamaki
Masayoshi Itou
Masahisa Ito
Lorenzo Maschio
Source :
Phys. Chem. Chem. Phys.. 13:933-936
Publication Year :
2011
Publisher :
Royal Society of Chemistry (RSC), 2011.

Abstract

The combination of new experimental and theoretical techniques provides evidence of instantaneous electron correlation effects in directional Compton profiles of crystalline silicon, which cannot be reproduced when reference is made to a density matrix obtained from a single-determinantal wavefunction. These effects are instead accounted for by a recently implemented post-Hartree-Fock periodic scheme, which gives results in quite good agreement with the high-quality experimental data.

Details

ISSN :
14639084 and 14639076
Volume :
13
Database :
OpenAIRE
Journal :
Phys. Chem. Chem. Phys.
Accession number :
edsair.doi.dedup.....bfcd5bd1b43c5665d2cff61a8cb310ea
Full Text :
https://doi.org/10.1039/c0cp01604g