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Post-Hartree–Fock method in quantum chemistry for quantum computer

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Abstract

Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree–Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartree–Fock method.

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Acknowledgements

The authors thank Maho Nakata, Takeshi Abe, Shumpei Uno, Kenji Sugisaki, Rudy Raymond, and the members of the industry-academia collaborative working team, Quantum Computation for Quantum Chemistry (QC4QC), at Quantum Computing Center, Keio University as IBM Q Network Hub at Keio University; Gao Qi, Eriko Watanabe, Shoutarou Sudou, Takeharu Sekiguchi, Eriko Kaminishi, Yohichi Suzuki, Michihiko Sugawara, Shintaro Niimura, and Tomoko Ida, for their useful suggestions on the manuscript and the discussion. Y.S. is grateful to Iwao Ohmine for guiding to molecular science through insightful discussions and Akihito Ishizaki for valuable discussions on physical chemistry. This work is partially supported by JSPS KAKENHI (Grant Nos. 17K05082, 19K14636, 19H05156, 20J13955, 20H00335, 20H05518, and 20K03885), JST, PRESTO (Grant Nos. JPMJPR17GC and JPMJPR20M4) and JST, PRESTO (feasibility study of specific research proposal) (Grant No. JPMJPR19MB). K.M.N. thanks IPA for its support through the MITOU Target program. H.C.W. is also supported by the MEXT Quantum Leap Flagship Program Grant No. JPMXS0118067285.

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Authors and Affiliations

  1. Graduate School of Science and Technology, Gunma University, Gunma, Japan

    Yutaka Shikano

  2. Quantum Computing Center, Keio University, Yokohama, Japan

    Yutaka Shikano, Hiroshi C. Watanabe, Ken M. Nakanishi & Yu-ya Ohnishi

  3. Institute for Quantum Studies, Chapman University, Orange, CA, USA

    Yutaka Shikano

  4. JST PRESTO, Saitama, Japan

    Yutaka Shikano & Hiroshi C. Watanabe

  5. Institute for Physics of Intelligence Graduate School of Science, The University of Tokyo, Tokyo, Japan

    Ken M. Nakanishi

  6. Department of Physics, The University of Tokyo, Tokyo, Japan

    Ken M. Nakanishi

  7. Materials Informatics Initiative, RD Technology and Digital Transformation Center, JSR Corporation, Mie, Japan

    Yu-ya Ohnishi

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  1. Yutaka Shikano
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Shikano, Y., Watanabe, H.C., Nakanishi, K.M. et al. Post-Hartree–Fock method in quantum chemistry for quantum computer. Eur. Phys. J. Spec. Top. 230, 1037–1051 (2021). https://doi.org/10.1140/epjs/s11734-021-00087-z

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