Singlet Geminal Wavefunctions
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arXiv
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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | |
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| _version_ | 1866912055797219328 |
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| author | Johnson, Paul A. Moisset, Jean-David Gratton, Marianne Baril, Émile Plourde, Marc-Antoine Lefebvre, Mathis Kerleaux, Marianne Ayers, Paul W. Cassam-Chenaï, Patrick De Baerdemacker, Stijn Van Neck, Dimitri |
| author_facet | Johnson, Paul A. Moisset, Jean-David Gratton, Marianne Baril, Émile Plourde, Marc-Antoine Lefebvre, Mathis Kerleaux, Marianne Ayers, Paul W. Cassam-Chenaï, Patrick De Baerdemacker, Stijn Van Neck, Dimitri |
| contents | Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by $d$- or $f-$electrons. A set of two-electron forms are considered as explicit couplings of second-quantized operators to open-shell singlets. Geminal wavefunctions are constructed and their structure is elaborated. Numerical results for small model systems clearly demonstrate improvement over closed-shell singlet pairs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_01761 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Singlet Geminal Wavefunctions Johnson, Paul A. Moisset, Jean-David Gratton, Marianne Baril, Émile Plourde, Marc-Antoine Lefebvre, Mathis Kerleaux, Marianne Ayers, Paul W. Cassam-Chenaï, Patrick De Baerdemacker, Stijn Van Neck, Dimitri Chemical Physics Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by $d$- or $f-$electrons. A set of two-electron forms are considered as explicit couplings of second-quantized operators to open-shell singlets. Geminal wavefunctions are constructed and their structure is elaborated. Numerical results for small model systems clearly demonstrate improvement over closed-shell singlet pairs. |
| title | Singlet Geminal Wavefunctions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2410.01761 |