{"created":"2024-10-31T01:06:42.423180+00:00","id":2019780,"links":{},"metadata":{"_buckets":{"deposit":"bfaee913-23a9-4b7d-baa3-176a611dfd51"},"_deposit":{"created_by":7,"id":"2019780","owners":[7],"pid":{"revision_id":0,"type":"depid","value":"2019780"},"status":"published"},"_oai":{"id":"oai:ocu-omu.repo.nii.ac.jp:02019780","sets":["1623632832836:1721355153493"]},"author_link":[],"item_1617186331708":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions","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":"Osaka City University","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Toyota, Kazuo","creatorNameLang":"en"},{"creatorName":"トヨタ, カズオ","creatorNameLang":"ja-Kana"},{"creatorName":"豊田, 和男","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000060347482","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000060347482"},{"nameIdentifier":"0000-0003-4025-7217","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0003-4025-7217"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Osaka City University","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Sato, Kazunobu","creatorNameLang":"en"},{"creatorName":"サトウ, カズノブ","creatorNameLang":"ja-Kana"},{"creatorName":"佐藤, 和信","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000090264796","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000090264796"},{"nameIdentifier":"0000-0003-1274-7470","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0003-1274-7470"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Osaka City University","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Shiomi, Daisuke","creatorNameLang":"en"},{"creatorName":"シオミ, ダイスケ","creatorNameLang":"ja-Kana"},{"creatorName":"塩見, 大輔","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000040260799","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000040260799"},{"nameIdentifier":"0000-0002-7135-547X","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0002-7135-547X"}]},{"creatorAffiliations":[{"affiliationNames":[{"affiliationName":"Osaka City University","affiliationNameLang":"en"}]}],"creatorNames":[{"creatorName":"Takui, Takeji","creatorNameLang":"en"},{"creatorName":"タクイ, タケジ","creatorNameLang":"ja-Kana"},{"creatorName":"工位, 武治","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"1000010117955","nameIdentifierScheme":"KAKEN2","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000010117955"},{"nameIdentifier":"0000-0001-6238-5215","nameIdentifierScheme":"ORCID","nameIdentifierURI":"https://orcid.org/0000-0001-6238-5215"}]}]},"item_1617186499011":{"attribute_name":"権利情報","attribute_value_mlt":[{"subitem_rights":"クリエイティブ・コモンズ　表示 4.0 国際","subitem_rights_language":"ja","subitem_rights_resource":"https://creativecommons.org/licenses/by/4.0/"},{"subitem_rights":"Creative Commons Attribution 4.0 International","subitem_rights_language":"en","subitem_rights_resource":"https://creativecommons.org/licenses/by/4.0/"},{"subitem_rights":"This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit https://creativecommons.org/licenses/by/4.0/.","subitem_rights_language":"en"}]},"item_1617186609386":{"attribute_name":"主題","attribute_value_mlt":[{"subitem_subject":"量子位相推定","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"波動関数","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"断熱状態生成法","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"ASP法","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"Adiabatic state preparation","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_1617186626617":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"研究チームは、量子コンピュータ上で原子・分子の波動関数の精度を向上させることができる断熱状態生成法(adiabatic state preparation, ASP法)の実用的な計算条件を、初めて明らかにしました。ASP法は、複雑な電子構造を持つ分子の量子化学計算を量子コンピュータ上で効率的に行うための有力手法の1つであると考えられていましたが、具体的な計算条件がほとんど調べられておらず、実用的な手段とは言えない状況でした。ASP法の実用的計算条件を初めて明らかにした本研究成果は、量子コンピュータによる量子化学計算を実際の化学研究に役立てるための大きな一歩と言えます。","subitem_description_language":"ja","subitem_description_type":"Abstract"},{"subitem_description":"Adiabatic state preparation (ASP) can generate the correlated wave function by simulating the time evolution of wave function under the time-dependent Hamiltonian that interpolates the Fock operator and the full electronic Hamiltonian. However, ASP is inherently unsuitable for studying strongly correlated systems, and furthermore practical computational conditions for ASP are unknown. In quest for the suitable computational conditions for practical applications of ASP, we performed numerical simulations of ASP in the potential energy curves of N_2, BeH_2, and in the C_2v quasi-reaction pathway of the Be atom insertion to the H_2 molecule, examining the effect of nonlinear scheduling functions and the ASP with broken-symmetry wave functions with the S^2 operator as the penalty term, contributing to practical applications of quantum computing to quantum chemistry. Eventually, computational guidelines to generate the correlated wave functions having the square overlap with the complete-active space self-consistent field wave function close to unity are discussed.","subitem_description_language":"en","subitem_description_type":"Abstract"},{"subitem_description":"This work was supported by JST PRESTO \"Quantum Software\" project (Grant No. JPMJPR1914), Japan, and KAKENHI Scientific Research C (Grant No. 18K03465 and 21K03407) from JSPS, Japan.","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_1617186643794":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Nature","subitem_publisher_language":"en"}]},"item_1617186783814":{"attribute_name":"識別子","attribute_value_mlt":[{"subitem_identifier_type":"DOI","subitem_identifier_uri":"https://doi.org/10.1038/s42004-022-00701-8"}]},"item_1617186920753":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"2399-3669","subitem_source_identifier_type":"ISSN"}]},"item_1617187056579":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2022-07-25","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"84","bibliographicVolumeNumber":"5","bibliographic_titles":[{"bibliographic_title":"Communications Chemistry","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_1722232185104":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2022-07-26"}],"displaytype":"detail","filename":"23993669-5-84.pdf","filesize":[{"value":"3.0 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"label":"本文","objectType":"fulltext","url":"https://ocu-omu.repo.nii.ac.jp/record/2019780/files/23993669-5-84.pdf"},"version_id":"8b607e12-1b4c-4071-9e85-8dc599060b1e"}]},"item_1722577087681":{"attribute_name":"記事種別等","attribute_value_mlt":[{"subitem_description":"Article","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_1725590125188":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_title":"Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions","item_type_id":"40002","owner":"7","path":["1721355153493"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2022-07-26"},"publish_date":"2022-07-26","publish_status":"0","recid":"2019780","relation_version_is_last":true,"title":["Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions"],"weko_creator_id":"7","weko_shared_id":-1},"updated":"2024-10-31T01:06:50.907895+00:00"}