dorsal/arxiv
View SchemaDensity-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation
| Authors | Yong-Hoon Kim, Martin Städele, Richard M. Martin |
|---|---|
| Categories | |
| ArXiv ID | physics/9909006 |
| URL | https://arxiv.org/abs/physics/9909006 |
| DOI | 10.1103/PhysRevA.60.3633 |
| Journal | Phys. Rev. B vol. 60 page 3633 (1999) |
Abstract
We report density-functional studies of several small molecules ($H_{2}, N_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a three-dimensional real-space finite-difference pseudopotential method. It is found that exchange-only KLI leads to markedly improved eigenvalue spectra compared to those obtained within the standard local-density approximation (LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF) method. For structural properties, exchange-only KLI results are close to the corresponding HF values. We find that the addition of LDA or GGA correlation energy functionals to the KLI exact exchange energy functional does not lead to systematic improvements.
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"abstract": "We report density-functional studies of several small molecules ($H_{2},\nN_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI)\napproximation to the exact Kohn-Sham local exchange potential, using a\nthree-dimensional real-space finite-difference pseudopotential method. It is\nfound that exchange-only KLI leads to markedly improved eigenvalue spectra\ncompared to those obtained within the standard local-density approximation\n(LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF)\nmethod. For structural properties, exchange-only KLI results are close to the\ncorresponding HF values. We find that the addition of LDA or GGA correlation\nenergy functionals to the KLI exact exchange energy functional does not lead to\nsystematic improvements.",
"arxiv_id": "physics/9909006",
"authors": [
"Yong-Hoon Kim",
"Martin St\u00e4dele",
"Richard M. Martin"
],
"categories": [
"physics.chem-ph",
"cond-mat",
"physics.atm-clus",
"physics.comp-ph"
],
"doi": "10.1103/PhysRevA.60.3633",
"journal_ref": "Phys. Rev. B vol. 60 page 3633 (1999)",
"title": "Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation",
"url": "https://arxiv.org/abs/physics/9909006"
},
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