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Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer
https://repo.qst.go.jp/records/2001000
https://repo.qst.go.jp/records/2001000b59ee7dd-c80e-40f2-9799-21556a12acc7
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2024-01-25 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer | |||||||||||
| 言語 | en | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 著者 |
Taichi Kosugi
× Taichi Kosugi
× Hirofumi Nishi
× Matsushita Yuichiro
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| 抄録 | ||||||||||||
| 内容記述タイプ | Abstract | |||||||||||
| 内容記述 | This study proposes a nonvariational scheme for geometry optimization of molecules for the first-quantized eigensolver, which is a recently proposed framework for quantum chemistry using probabilistic imaginary-time evolution (PITE). In this scheme, the nuclei in a molecule are treated as classical point charges while the electrons are treated as quantum mechanical particles. The electronic states and candidate geometries are encoded as a superposition of many-qubit states, for which a histogram created from repeated measurements gives the global minimum of the energy surface. We demonstrate that the circuit depth per step scales as for the electron number ne, which can be reduced to if extra qubits are available. Moreover, resource estimation implies that the total computational time of our scheme starting from a good initial guess may exhibit overall quantum advantage in molecule size and candidate number. The proposed scheme is corroborated using numerical simulations. Additionally, a scheme adapted to variational calculations is examined that prioritizes saving circuit depths for noisy intermediate-scale quantum (NISQ) devices. A classical system composed only of charged particles is considered as a special case of the scheme. The new efficient scheme will assist in achieving scalability in practical quantum chemistry on quantum computers. |
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| 書誌情報 |
npj quantum information 巻 9, p. 112, 発行日 2023-11 |
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| DOI | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | https://doi.org/10.1038/s41534-023-00778-6 | |||||||||||
