Sinc basis set for molecular orbitals calculation of cavity in 1D
Fuente:
arXiv
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| Autore principale: | |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Accesso online: | |
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| _version_ | 1866916997732761600 |
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| author | Yan, Xueyuan |
| author_facet | Yan, Xueyuan |
| contents | We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle long-range couplings effectively. As a proof of principle, we provide a computational study of a molecule in an optical cavity, with our code directly calculating the emergence of the energy level splitting in the spectrum. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_24464 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Sinc basis set for molecular orbitals calculation of cavity in 1D Yan, Xueyuan Chemical Physics Materials Science We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle long-range couplings effectively. As a proof of principle, we provide a computational study of a molecule in an optical cavity, with our code directly calculating the emergence of the energy level splitting in the spectrum. |
| title | Sinc basis set for molecular orbitals calculation of cavity in 1D |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2509.24464 |