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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2402.17993 |
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| _version_ | 1866909210814447616 |
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| author | Sugisaki, Kenji Nakano, Tatsuya Mochizuki, Yuji |
| author_facet | Sugisaki, Kenji Nakano, Tatsuya Mochizuki, Yuji |
| contents | The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a GPU-accelerated quantum simulator (cuQuantum) to perform the electron correlation part of the FMO calculation as unitary coupled-cluster singles and doubles (UCCSD) with the variational quantum eigensolver (VQE) for hydrogen-bonded (FH)$_3$ and (FH)$_2$-H$_2$O systems with the STO-3G basis set. VQE-UCCD calculations were performed using both canonical and localized MO sets, and the results were examined from the point of view of size-consistency and orbital-invariance affected by the Trotter error. It was found that the use of localized MO leads to better results, especially for (FH)$_2$-H$_2$O. The GPU acceleration was substantial for the simulations with larger numbers of qubits, and was about a factor of 6.7--7.7 for 18 qubit systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_17993 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme Sugisaki, Kenji Nakano, Tatsuya Mochizuki, Yuji Quantum Physics Chemical Physics The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a GPU-accelerated quantum simulator (cuQuantum) to perform the electron correlation part of the FMO calculation as unitary coupled-cluster singles and doubles (UCCSD) with the variational quantum eigensolver (VQE) for hydrogen-bonded (FH)$_3$ and (FH)$_2$-H$_2$O systems with the STO-3G basis set. VQE-UCCD calculations were performed using both canonical and localized MO sets, and the results were examined from the point of view of size-consistency and orbital-invariance affected by the Trotter error. It was found that the use of localized MO leads to better results, especially for (FH)$_2$-H$_2$O. The GPU acceleration was substantial for the simulations with larger numbers of qubits, and was about a factor of 6.7--7.7 for 18 qubit systems. |
| title | Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2402.17993 |