Orbital optimisation in xTC transcorrelated methods
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Acceso en línea: | |
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| _version_ | 1866914749248176128 |
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| author | Kats, Daniel Christlmaier, Evelin M. C. Schraivogel, Thomas Alavi, Ali |
| author_facet | Kats, Daniel Christlmaier, Evelin M. C. Schraivogel, Thomas Alavi, Ali |
| contents | We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Besides, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_07764 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Orbital optimisation in xTC transcorrelated methods Kats, Daniel Christlmaier, Evelin M. C. Schraivogel, Thomas Alavi, Ali Chemical Physics We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Besides, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed. |
| title | Orbital optimisation in xTC transcorrelated methods |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2404.07764 |