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On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
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Cesare Pisani
Published/Copyright:
September 25, 2009
Abstract
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.
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Published Online: 2009-09-25
Published in Print: 2006-07-01
© by Oldenbourg Wissenschaftsverlag, München
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Articles in the same Issue
- Preface: Wolf Weyrich – a biography
- Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order
- Theoretical Study of Structure and Energetics of Gold Clusters with the EAM Method
- Crystal Spectrometers for Compton Scattering Studies
- Compton Profiles of Hydrated Na+ and F- Ions
- Wigner Functions and Bond Orders
- Structural and Magnetic Properties of [Mn3(C2H3O2)6(H2O)4]· 2(C2H5NO2)· 2(H2O)
- Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
- On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals
- Generalized Hybrid Orbitals in the FA-ADMA Method
- Density-Matrix Study of the Hydrogen-Antihydrogen Molecule
- The Role of the Lone Pairs in Hydrogen Bonding
- Nuclear Inelastic Scattering on Ferrocene-Based Rotator Phases: Theory vs. Experiment
