{"created":"2024-10-31T02:31:12.369660+00:00","id":2020388,"links":{},"metadata":{"_buckets":{"deposit":"5923b994-b10a-4c07-978a-e919aa1eaf15"},"_deposit":{"created_by":7,"id":"2020388","owners":[7],"pid":{"revision_id":0,"type":"depid","value":"2020388"},"status":"published"},"_oai":{"id":"oai:ocu-omu.repo.nii.ac.jp:02020388","sets":["1623632832836:1721355153493"]},"author_link":[],"item_1617186331708":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz : a case study of the C_2v quasi-reaction pathway of beryllium insertion into a H_2 molecule","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"作成者","attribute_type":"creator","attribute_value_mlt":[{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Osaka City University, JST PRESTO, TCG Centres for Research and Education in Science and Technology","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Sugisaki, Kenji","creatorNameLang":"en"},{"creatorName":"スギサキ, ケンジ","creatorNameLang":"ja-Kana"},{"creatorName":"杉崎, 研司","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000070514529","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000070514529"},{"nameIdentifier":"0000-0002-1950-5725","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0002-1950-5725"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Blueqat Inc.","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Kato, Takumi","creatorNameLang":"en"},{"creatorName":"カトウ, タクミ","creatorNameLang":"ja-Kana"},{"creatorName":"加藤, 拓己","creatorNameLang":"ja"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Blueqat Inc.","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Minato, Yuichiro","creatorNameLang":"en"},{"creatorName":"ミナト, ユウイチロウ","creatorNameLang":"ja-Kana"},{"creatorName":"湊, 雄一郎","creatorNameLang":"ja"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Rikkyo University","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Okuwaki, Koji","creatorNameLang":"en"},{"creatorName":"オクワキ, コウジ","creatorNameLang":"ja-Kana"},{"creatorName":"奥脇, 弘次","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"0000-0002-4510-5717","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0002-4510-5717"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Rikkyo University, The University of Tokyo","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Mochizuki, Yuji","creatorNameLang":"en"},{"creatorName":"モチズキ, ユウジ","creatorNameLang":"ja-Kana"},{"creatorName":"望月, 祐志","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000000434209","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000000434209"},{"nameIdentifier":"0000-0002-7310-5183","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0002-7310-5183"}]}]},"item_1617186499011":{"attribute_name":"権利情報","attribute_value_mlt":[{"subitem_rights":"This Open Access Article is licensed under a Creative Commons Attribution 3.0. Unported Licence. https://creativecommons.org/licenses/by/3.0/","subitem_rights_language":"en"}]},"item_1617186609386":{"attribute_name":"主題","attribute_value_mlt":[{"subitem_subject":"量子コンピュータ","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"変分量子計算","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"多参照ユニタリー結合クラスター法","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"化学反応経路","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"quantum computer","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_1617186626617":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Variational quantum eigensolver (VQE)-based quantum chemical calculations have been extensively studied as a computational model using noisy intermediate-scale quantum devices. The VQE uses a parametrized quantum circuit defined through an \"ansatz\" to generate approximated wave functions, and the appropriate choice of an ansatz is the most important step. Because most chemistry problems focus on the energy difference between two electronic states or structures, calculating the total energies in different molecular structures with the same accuracy is essential to correctly understand chemistry and chemical processes. In this context, the development of ansatzes that are capable of describing electronic structures of strongly correlated systems accurately is an important task. Here we applied a conventional unitary coupled cluster (UCC) and a newly developed multireference unitary coupled cluster with partially generalized singles and doubles (MR-UCCpGSD) ansatzes to the quasi-reaction pathway of Be insertion into H_2, LiH molecule under covalent bond dissociation, and a rectangular tetra-hydrogen cluster known as a P4 cluster; these are representative systems in which the static electron correlation effect is prominent. Our numerical simulations revealed that the UCCSD ansatz exhibits extremely slow convergence behaviour around the point where an avoided crossing occurs in the Be + H_2 → BeH_2 reaction pathway, resulting in a large discrepancy of the simulated VQE energy from the full-configuration interaction (full-CI) value. By contrast, the MR-UCCpGSD ansatz can give more reliable results with respect to total energy and the overlap with the full-CI solution, insisting the importance of multiconfigurational treatments in the calculations of strongly correlated systems. The MR-UCCpGSD ansatz allows us to compute the energy with the same accuracy regardless of the strength of multiconfigurational character, which is an essential property to discuss energy differences of various molecular systems.","subitem_description_language":"en","subitem_description_type":"Abstract"},{"subitem_description":"This work was supported by JSPS KAKENHI Scientific Research C (Grant No. 18K03465 and 21K03407). ","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_1617186643794":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Royal Society of Chemistry ","subitem_publisher_language":"en"}]},"item_1617186783814":{"attribute_name":"識別子","attribute_value_mlt":[{"subitem_identifier_type":"DOI","subitem_identifier_uri":"https://doi.org/10.1039/D1CP04318H"}]},"item_1617186920753":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"1463-9084","subitem_source_identifier_type":"ISSN"}]},"item_1617187056579":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2022-04-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"14","bibliographicPageEnd":"8452","bibliographicPageStart":"8439","bibliographicVolumeNumber":"24","bibliographic_titles":[{"bibliographic_title":"Physical Chemistry Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_1617258105262":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_1617353299429":{"attribute_name":"関連情報","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"AA11723355","subitem_relation_type_select":"NCID"}}]},"item_1722232185104":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2022-04-14"}],"displaytype":"detail","filename":"14639084-24-14-8439.pdf","filesize":[{"value":"2.9 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"label":"本文","objectType":"fulltext","url":"https://ocu-omu.repo.nii.ac.jp/record/2020388/files/14639084-24-14-8439.pdf"},"version_id":"97db4639-436b-4627-bc0c-d2a895d24e55"}]},"item_1722577087681":{"attribute_name":"記事種別等","attribute_value_mlt":[{"subitem_description":"Paper","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_1725590125188":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_title":"Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz : a case study of the C_2v quasi-reaction pathway of beryllium insertion into a H_2 molecule","item_type_id":"40002","owner":"7","path":["1721355153493"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2022-04-14"},"publish_date":"2022-04-14","publish_status":"0","recid":"2020388","relation_version_is_last":true,"title":["Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz : a case study of the C_2v quasi-reaction pathway of beryllium insertion into a H_2 molecule"],"weko_creator_id":"7","weko_shared_id":-1},"updated":"2024-10-31T02:31:22.456516+00:00"}