Modular Construction of Jastrow Factors for the Transcorrelated Method
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arXiv
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| Format: | Preprint |
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2025
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| author | Haupt, J. Philip Filip, Maria-Andreea Christlmaier, Evelin Martine Corvid Cheng, Yifan Hauskrecht, Johannes Alavi, Ali |
| author_facet | Haupt, J. Philip Filip, Maria-Andreea Christlmaier, Evelin Martine Corvid Cheng, Yifan Hauskrecht, Johannes Alavi, Ali |
| contents | In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which atom-specific parts of Jastrow factors, optimised in atoms, may be reused in the molecule, with only a few parameters in the electron-electron part of the Jastrow left to optimise, while maintaining performance. We find that the modified workflow not only reduces the number of terms needing to be optimised, but also improves the accuracy of xTC-CCSD(T) energies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_07530 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Modular Construction of Jastrow Factors for the Transcorrelated Method Haupt, J. Philip Filip, Maria-Andreea Christlmaier, Evelin Martine Corvid Cheng, Yifan Hauskrecht, Johannes Alavi, Ali Chemical Physics Computational Physics In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which atom-specific parts of Jastrow factors, optimised in atoms, may be reused in the molecule, with only a few parameters in the electron-electron part of the Jastrow left to optimise, while maintaining performance. We find that the modified workflow not only reduces the number of terms needing to be optimised, but also improves the accuracy of xTC-CCSD(T) energies. |
| title | Modular Construction of Jastrow Factors for the Transcorrelated Method |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2512.07530 |