{"created":"2024-10-31T01:02:11.831051+00:00","id":2019725,"links":{},"metadata":{"_buckets":{"deposit":"e90ed35c-3527-4cbf-a250-ecd6ee75da6e"},"_deposit":{"created_by":7,"id":"2019725","owners":[7],"pid":{"revision_id":0,"type":"depid","value":"2019725"},"status":"published"},"_oai":{"id":"oai:ocu-omu.repo.nii.ac.jp:02019725","sets":["1623632832836:1721355153493"]},"author_link":[],"item_1617186331708":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"A quantum algorithm for spin chemistry : a Bayesian exchange coupling parameter calculator with 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","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"}]},{"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":"This 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":"スピン量子数","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"量子アルゴリズム","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"量子重ね合わせ状態","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"ベイズ推定","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":"研究チームは、量子コンピュータを用いて、スピン量子数が異なる電子状態(スピン状態)間のエネルギー差を直接計算することができる新規量子アルゴリズムを発表しました。これまで、スピン状態間のエネルギー差を求めるには、たとえ量子コンピュータを用いたとしても、異なるスピン状態の全エネルギーをそれぞれ求める必要がありましたが、本成果はそのような量子化学計算の常識を覆すものです。","subitem_description_language":"ja","subitem_description_type":"Abstract"},{"subitem_description":"The Heisenberg exchange coupling parameter J (H = −2JS_i · S_j) characterises the isotropic magnetic interaction between unpaired electrons, and it is one of the most important spin Hamiltonian parameters of multi-spin open shell systems. The J value is related to the energy difference between high-spin and low-spin states, and thus computing the energies of individual spin states are necessary to obtain the J values from quantum chemical calculations. Here, we propose a quantum algorithm, [B with combining low line]ayesian e[x with combining low line]change coupling parameter calculator with [b with combining low line]roken-symmetry wave functions (BxB), which is capable of computing the J value directly, without calculating the energies of individual spin states....","subitem_description_language":"en","subitem_description_type":"Abstract"},{"subitem_description":"This work was supported by AOARD Scientific Project on “Molecular Spins for Quantum Technologies” (Grant FA2386-17-1-4040, 4041), USA, and by KAKENHI Scientific Research B (Grant No. 17H03012) and Scientific Research C (Grant No. 18K03465) from JSPS, Japan, and JST PRESTO “Quantum Software” project (Grant No. JPMJPR1914).","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/D0SC04847J"}]},"item_1617186920753":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"2041-6539","subitem_source_identifier_type":"ISSN"}]},"item_1617187056579":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2021-02-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"6","bibliographicPageEnd":"2132","bibliographicPageStart":"2121","bibliographicVolumeNumber":"12","bibliographic_titles":[{"bibliographic_title":"Chemical Science","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":"2021-03-03"}],"displaytype":"detail","filename":"20416539-12-6-2121.pdf","filesize":[{"value":"778.1 KB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"label":"本文","objectType":"fulltext","url":"https://ocu-omu.repo.nii.ac.jp/record/2019725/files/20416539-12-6-2121.pdf"},"version_id":"8a8cfa82-afd2-4688-a4ad-8bab67dbe31c"}]},"item_1722577087681":{"attribute_name":"記事種別等","attribute_value_mlt":[{"subitem_description":"Edge Article","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_1725590125188":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_title":"A quantum algorithm for spin chemistry : a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions","item_type_id":"40002","owner":"7","path":["1721355153493"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2021-03-03"},"publish_date":"2021-03-03","publish_status":"0","recid":"2019725","relation_version_is_last":true,"title":["A quantum algorithm for spin chemistry : a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions"],"weko_creator_id":"7","weko_shared_id":-1},"updated":"2024-10-31T01:02:22.222955+00:00"}