A probabilistic spin annihilation method for quantum chemical calculations on quantum computers

Kenji Sugisaki; Kazuo Toyota; Kazunobu Sato; Daisuke Shiomi; Takeji Takui

doi:10.1039/D0CP03745A

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A probabilistic spin annihilation method for quantum chemical calculations on quantum computers†

Kenji Sugisaki,

*^ab Kazuo Toyota,^a Kazunobu Sato,

*^a Daisuke Shiomi^a and Takeji Takui

*^ac

Author affiliations

* Corresponding authors

^a Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan
E-mail: sugisaki@sci.osaka-cu.ac.jp, sato@sci.osaka-cu.ac.jp

^b JST, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan

^c Research Support Department/University Research Administrator Center, University Administration Division, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan
E-mail: takui@sci.osaka-cu.ac.jp

Abstract

A probabilistic spin annihilation method based on the quantum phase estimation algorithm is presented for quantum chemical calculations on quantum computers. This approach can eliminate more than one spin component from the spin contaminated wave functions by single operation. Comparison with the spin annihilation operation on classical computers is given.

This article is part of the themed collection: 2020 PCCP HOT Articles

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Article information

DOI: https://doi.org/10.1039/D0CP03745A
Article type: Communication
Submitted: 14 Jul. 2020
Accepted: 04 Sep. 2020
First published: 17 Sep. 2020
This article is Open Access

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Phys. Chem. Chem. Phys., 2020,22, 20990-20994

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A probabilistic spin annihilation method for quantum chemical calculations on quantum computers

K. Sugisaki, K. Toyota, K. Sato, D. Shiomi and T. Takui, Phys. Chem. Chem. Phys., 2020, 22, 20990 DOI: 10.1039/D0CP03745A

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Physical Chemistry Chemical Physics

A probabilistic spin annihilation method for quantum chemical calculations on quantum computers†

Abstract

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A probabilistic spin annihilation method for quantum chemical calculations on quantum computers

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