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Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the S^2 operator and determination of the spin quantum number S
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- Sugisaki, Kenji
- Osaka City University
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- Nakazawa, Shigeaki
- Osaka City University
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- Toyota, Kazuo
- Osaka City University
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- Sato, Kazunobu
- Osaka City University
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- Shiomi, Daisuke
- Osaka City University
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- Takui, Takeji
- Osaka City University
Bibliographic Information
- Other Title
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- Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the<b>S</b><sup>2</sup>operator and determination of the spin quantum number<i>S</i>
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Description
Quantum computers have an enormous impact on quantum chemical calculations. Approaches to calculate the energies of atoms and molecules on quantum computers by utilizing quantum phase estimation (QPE) and the variational quantum eigensolver (VQE) have been well documented, and dozens of methodological improvements to decrease computational costs and to mitigate errors have been reported until recently. However, the possible methodological implementation of observables on quantum computers such as calculating the spin quantum numbers of arbitrary wave functions, which is a crucial issue in quantum chemistry, has been discussed less. Here, we propose a quantum circuit to simulate the time evolution of wave functions under an S2 operator, exp(−iS2t)|Ψ〉, and integrate it into the QPE circuit enabling us to determine the spin quantum number of the arbitrary wave functions. We demonstrate that the spin quantum numbers of up to three spins can be determined by only one qubit measurement in QPE.
Journal
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- Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics 21 (28), 15356-15361, 2019-07-28
Royal Society of Chemistry
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Keywords
Details 詳細情報について
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- CRID
- 1050585426675615360
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- NII Article ID
- 120006712080
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- ISSN
- 14639084
- 14639076
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- Crossref
- CiNii Articles
- KAKEN
- OpenAIRE