Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems
arXiv:physics/0606139 · doi:10.1063/1.2212935
Abstract
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are known. This makes it possible to objectively compare HF and exact KS and hence to assess the potential of DFT for momentum space studies. The systems considered are the Moshinsky atom, the Hooke's atom and light two-electron ions, for which expressions for correlated density-matrices or momentum densities have been derived in closed-form. The results obtained show that it is necessary to make a distinction between true and approximate DFT.
arXiv comment30 pages, accepted for publication in J. Chem. Phys. (2006)
References in corpus (7)
- Treatment of Correlation Effects in Electron Momentum Density: Density Fuctional Theory and Beyond
- Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach
- Interpreting Compton anisotropy of ice Ih: a cluster partitioning method
- Atomic Compton profiles within different exchange-only theories
- Momentum space properties from coordinate space electron density
- A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments
- Angular versus radial correlation effects on momentum distributions of light two-electron ions
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- Comments on the momentum density and the spatial form of the density-matrix of the Hooke's atom
- Closed-form expressions for correlated density matrices: application to dispersive interactions and example of (He)2
- Exotic Harmonium Model: Exploring Correlation Effects of Attractive Coulomb Interaction