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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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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DOI: https://doi.org/10.1140/epjs/s11734-021-00087-z