dorsal/arxiv
View SchemaExact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems
| Authors | Sebastien Ragot |
|---|---|
| Categories | |
| ArXiv ID | physics/0606139 |
| URL | https://arxiv.org/abs/physics/0606139 |
| DOI | 10.1063/1.2212935 |
| Journal | S.Ragot, J. Chem. Phys. 125, 014106 (2006) |
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.
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"abstract": "The question of how density functional theory (DFT) compares with\nHartree-Fock (HF) for the computation of momentum-space properties is addressed\nin relation to systems for which (near) exact Kohn-Sham (KS) and HF\none-electron matrices are known. This makes it possible to objectively compare\nHF and exact KS and hence to assess the potential of DFT for momentum space\nstudies. The systems considered are the Moshinsky atom, the Hooke\u0027s atom and\nlight two-electron ions, for which expressions for correlated density-matrices\nor momentum densities have been derived in closed-form. The results obtained\nshow that it is necessary to make a distinction between true and approximate\nDFT.",
"arxiv_id": "physics/0606139",
"authors": [
"Sebastien Ragot"
],
"categories": [
"physics.atom-ph",
"physics.chem-ph"
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"doi": "10.1063/1.2212935",
"journal_ref": "S.Ragot, J. Chem. Phys. 125, 014106 (2006)",
"title": "Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems",
"url": "https://arxiv.org/abs/physics/0606139"
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