A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908698960461824 |
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| author | Greiner, Jonas Høyvik, Ida-Marie Lehtola, Susi Eriksen, Janus J. |
| author_facet | Greiner, Jonas Høyvik, Ida-Marie Lehtola, Susi Eriksen, Janus J. |
| contents | We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimization of molecular orbitals in various contexts within electronic-structure theory. Our permissibly licensed implementation can be included in any software package, be it free and open-source, academically licensed closed-source, or commercial. Detailing the implementation in OpenTrustRegion, we present a review of the theory behind trust region-based methods alongside various extensions. We demonstrate the robustness and efficiency of our optimization library with extensive benchmarks for self-consistent field calculations, orbital localization, as well as orbital symmetrization tasks, featuring challenging and pathological systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_13931 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method Greiner, Jonas Høyvik, Ida-Marie Lehtola, Susi Eriksen, Janus J. Chemical Physics We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimization of molecular orbitals in various contexts within electronic-structure theory. Our permissibly licensed implementation can be included in any software package, be it free and open-source, academically licensed closed-source, or commercial. Detailing the implementation in OpenTrustRegion, we present a review of the theory behind trust region-based methods alongside various extensions. We demonstrate the robustness and efficiency of our optimization library with extensive benchmarks for self-consistent field calculations, orbital localization, as well as orbital symmetrization tasks, featuring challenging and pathological systems. |
| title | A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2509.13931 |