Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908491551080448 |
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| author | Kawasaki, Airi Oshima, Rei Nakatani, Naoki Nakai, Hiromi |
| author_facet | Kawasaki, Airi Oshima, Rei Nakatani, Naoki Nakai, Hiromi |
| contents | In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application was limited by the high computational cost from an orbital optimization process, making higher-rank calculations difficult. In this work, we reformulate the orbital part of the wavefunction using Givens rotation matrices, enabling an analytical treatment of the variational optimization. By combining the low-rank APG with the direct Givens rotation (DGR) method, we achieved a significant improvement in optimization efficiency. We applied the developed method to small molecular systems and confirmed that it provides high accuracy, while also significantly reducing the computational time compared to conventional methods. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_11822 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method Kawasaki, Airi Oshima, Rei Nakatani, Naoki Nakai, Hiromi Chemical Physics Strongly Correlated Electrons In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application was limited by the high computational cost from an orbital optimization process, making higher-rank calculations difficult. In this work, we reformulate the orbital part of the wavefunction using Givens rotation matrices, enabling an analytical treatment of the variational optimization. By combining the low-rank APG with the direct Givens rotation (DGR) method, we achieved a significant improvement in optimization efficiency. We applied the developed method to small molecular systems and confirmed that it provides high accuracy, while also significantly reducing the computational time compared to conventional methods. |
| title | Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method |
| topic | Chemical Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2508.11822 |