State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866917016611323904 |
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| author | Zhu, Guorui Bierman, Joel Lu, Jianfeng Li, Yingzhou |
| author_facet | Zhu, Guorui Bierman, Joel Lu, Jianfeng Li, Yingzhou |
| contents | We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based excited-state quantum eigensolver. We derived the gradient of the overlap term between different states generated by different orbitals with respect to the orbital rotation matrix and use the gradient-based optimization methods to optimize the orbitals. This scheme allows for more flexibility in the choice of orbitals. We implement the state-specific orbital optimization scheme with the variational quantum deflation (VQD) algorithm, and show that it achieves higher accuracy than the state-averaged orbital optimization scheme on various molecules including H4 and LiH. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_13544 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers Zhu, Guorui Bierman, Joel Lu, Jianfeng Li, Yingzhou Quantum Physics We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based excited-state quantum eigensolver. We derived the gradient of the overlap term between different states generated by different orbitals with respect to the orbital rotation matrix and use the gradient-based optimization methods to optimize the orbitals. This scheme allows for more flexibility in the choice of orbitals. We implement the state-specific orbital optimization scheme with the variational quantum deflation (VQD) algorithm, and show that it achieves higher accuracy than the state-averaged orbital optimization scheme on various molecules including H4 and LiH. |
| title | State-Specific Orbital Optimization for Enhanced Excited-States Calculation on Quantum Computers |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2510.13544 |