{"id":217184,"updated":"2025-01-19T15:35:33.278116+00:00","links":{},"created":"2025-01-19T01:17:41.337104+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00217184","sets":["1164:2036:10820:10893"]},"path":["10893"],"owner":"44499","recid":"217184","title":["量子化学シミュレーションの高速化"],"pubdate":{"attribute_name":"公開日","attribute_value":"2022-03-03"},"_buckets":{"deposit":"c3a0b21a-2cc3-4eb1-8708-02246637fb42"},"_deposit":{"id":"217184","pid":{"type":"depid","value":"217184","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"量子化学シミュレーションの高速化","author_link":["562218","562214","562210","562213","562211","562216","562215","562212","562209","562217"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"量子化学シミュレーションの高速化"},{"subitem_title":"An Accelerating Method for Quantum Chemistry Simulation","subitem_title_language":"en"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"設計技術","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2022-03-03","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"富士通"},{"subitem_text_value":"富士通"},{"subitem_text_value":"富士通"},{"subitem_text_value":"富士通"},{"subitem_text_value":"富士通"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/217184/files/IPSJ-SLDM22198030.pdf","label":"IPSJ-SLDM22198030.pdf"},"date":[{"dateType":"Available","dateValue":"2024-03-03"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-SLDM22198030.pdf","filesize":[{"value":"1.3 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"10"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"4bfa570d-4c7e-4499-8257-70891686bc17","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2022 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"田宮, 豊"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"濱湊, 真"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"石原, 輝雄"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"池, 敦"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"吉川, 隆英"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yutaka, Tamiya","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Makoto, Hamaminato","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Teruo, Ishihara","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Atsushi, Ike","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Takahide, Yoshikawa","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA11451459","subitem_source_identifier_type":"NCID"}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_source_id_11":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2188-8639","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"量子化学シミュレーションで一般的に用いられる密度汎関数法 (DFT: Density Functional Theory) では,二電子積分に多くの計算時間が費やされることが知られている.カットオフ半径以遠の電子ペア間の相互作用を無視する近似によって計算量が削減するも,依然として二電子積分の計算時間の多さが問題になっている.本論文では,FPGA による二電子積分の高速化を提案する.更に,FPGA へのデータ供給を効率化させるため,ウィンドウによる電子集合の効率的管理を提案する.シミュレーション空間内においてカットオフ半径を1辺の長さとするウィンドウをスキャンし,ウィンドウに出入りする電子を効果的に管理することにより,カットオフ半径の判定回数自体を削減させ,二電子積分の時間を削減する.量子化シミュレーションソフトである CP2K について提案手法の有効性を確認した.","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"The Density Functional Theory (DFT), which Quantum Chemistry simulation generally uses, is known as a time-consuming process. The reason is it must calculate an enormous number of two-electron integrals. In order to speed up the simulation, it exploits the approximation, where it ignores electron pairs located beyond 'cutoff radius'. Although applying this approximation, the two-electron integrals are still time-consuming. In this paper, we propose FPGA acceleration of two-electron integrals. To supply input data to the FPGA efficiently, we also propose a windowing method, which scans the window with the same size of the cutoff radius all over the simulation space and efficiently enumerate electron pairs located within the cutoff radius. We have found the efficiency of the proposed method with the public-domain quantum chemistry simulation: CP2K.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"6","bibliographic_titles":[{"bibliographic_title":"研究報告システムとLSIの設計技術(SLDM)"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2022-03-03","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"30","bibliographicVolumeNumber":"2022-SLDM-198"}]},"relation_version_is_last":true,"weko_creator_id":"44499"}}