| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2025-11-25 |
| タイトル |
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タイトル |
Tensor-decomposition technique for qubit encoding of maximal-fidelity Lorentzian orbitals in real-space quantum chemistry |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 著者 |
Taichi Kosugi
Xinchi Huang
Hirofumi Nishi
Yu-ichiro Matsushita
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| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
To simulate the real- and imaginary-time evolution of a many-electron system on a quantum computer based on the first-quantized formalism, we need to encode molecular orbitals (MOs) into qubit states for typical initial-state preparation. We propose an efficient scheme for encoding an MO as a many-qubit state from a Gaussian-type solution that can be obtained from a tractable solver on a classical computer. We employ the discrete Lorentzian functions (LFs) as a fitting basis set, for which we maximize the fidelity to find the optimal Tucker-form state to represent a target MO. For 𝑛prod three-dimensional LFs, we provide the explicit circuit construction for the state preparation involving 𝑂(𝑛prod) cnot gates. Furthermore, we introduce a tensor decomposition technique to construct a canonical-form state to approximate the Tucker-form state with controllable accuracy. Rank-𝑅 decomposition reduces the cnot gate count to 𝑂(𝑅𝑛1/3prod). We demonstrate via numerical simulations that the proposed scheme is a powerful tool for encoding MOs of various quantum chemical systems, paving the way for first-quantized calculations using hundreds or more logical qubits. |
| 書誌情報 |
Physical Review A
巻 111,
p. 052615,
発行日 2025-05
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| 出版者 |
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出版者 |
The American Physical Society (APS) |
| DOI |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevA.111.052615 |
