dorsal/arxiv
View SchemaAccurate interaction energies from perturbation theory based on Kohn-Sham model
| Authors | Rafał Podeszwa, Krzysztof Szalewicz |
|---|---|
| Categories | |
| ArXiv ID | physics/0501023 |
| URL | https://arxiv.org/abs/physics/0501023 |
Abstract
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies for the interaction energies as high-level wave-function based methods with extrapolations to the complete basis set limits. This accuracy is significantly higher than that of any other DFT or DFT-based approaches proposed to date.
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"date_created": "2026-03-02T18:00:57.277000Z",
"date_modified": "2026-03-02T18:00:57.277000Z",
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"abstract": "The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)]\nhas been applied to the argon, krypton, and benzene dimers. It is shown\nthat--at a small fraction of computational costs--SAPT(DFT) can provide similar\naccuracies for the interaction energies as high-level wave-function based\nmethods with extrapolations to the complete basis set limits. This accuracy is\nsignificantly higher than that of any other DFT or DFT-based approaches\nproposed to date.",
"arxiv_id": "physics/0501023",
"authors": [
"Rafa\u0142 Podeszwa",
"Krzysztof Szalewicz"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"title": "Accurate interaction energies from perturbation theory based on Kohn-Sham model",
"url": "https://arxiv.org/abs/physics/0501023"
},
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