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.

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

PISANI, Cesare;ERBA, ALESSANDRO;MASCHIO, LORENZO
2011-01-01

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.
2011
13
933
936
Cesare Pisani; Masayoshi Itou; Yoshiharu Sakurai; Ryutaro Yamaki; Masahisa Ito; Alessandro Erba; Lorenzo Maschio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/131158
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