Double-hybrid density-functional theory with density-based basis-set correction
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866916806951698432 |
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| author | Znaïda, Aurore Toulouse, Julien |
| author_facet | Znaïda, Aurore Toulouse, Julien |
| contents | We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids based on the adiabatic connection, the exact dependence of the basis-set correction functional on the coupling-constant parameter $λ$ involves a uniform coordinate scaling by a factor 1/$λ$ of the density and of the basis functions. Neglecting this uniform coordinate scaling corresponds essentially to the recent work of Mester and K{á}llay [J. Phys. Chem. Lett. 16, 2136 (2025)] on the application of the DBBSC method to double-hybrid approximations. Test calculations on molecular atomization energies and reaction barrier heights confirm that the DBBSC method efficiently accelerates the basis convergence of double-hybrid approximations, and also show that neglecting the uniform coordinate scaling is a reasonable approximation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18612 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Double-hybrid density-functional theory with density-based basis-set correction Znaïda, Aurore Toulouse, Julien Chemical Physics We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids based on the adiabatic connection, the exact dependence of the basis-set correction functional on the coupling-constant parameter $λ$ involves a uniform coordinate scaling by a factor 1/$λ$ of the density and of the basis functions. Neglecting this uniform coordinate scaling corresponds essentially to the recent work of Mester and K{á}llay [J. Phys. Chem. Lett. 16, 2136 (2025)] on the application of the DBBSC method to double-hybrid approximations. Test calculations on molecular atomization energies and reaction barrier heights confirm that the DBBSC method efficiently accelerates the basis convergence of double-hybrid approximations, and also show that neglecting the uniform coordinate scaling is a reasonable approximation. |
| title | Double-hybrid density-functional theory with density-based basis-set correction |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2506.18612 |