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Cesare Pisani, Silvia Casassa, Lorenzo Maschio

On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals

Keywords: Local Correlation, MP2, One-Electron Density Matrix, LiH

It is argued that experimental determinations of the one-electron density matrix of crystalline systems, γ₁(r,r´), based on directional Compton profiles and X-ray structure factors could be useful to assess the quality of computational techniques which take electron correlation effects into account. A scheme is here outlined for evaluating the correlation correction to the Hartree–Fock one-electron density, starting from the solution obtained for the periodic system at a perturbative MPn level. The case of crystalline lithium hydride is discussed. Preliminary MP2 results for that system are presented, obtained using a local-correlation approach.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 220, 07/2006
Pages: 913 - 926

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