Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems

Details Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems

2006-06-15

arxiv.org/abs/physics/0606139v1

S.Ragot, J. Chem. Phys. 125, 014106 (2006)

Physics

Atomic Physics

30 pages, accepted for publication in J. Chem. Phys. (2006)

Scientific paper

10.1063/1.2212935

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.

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