{"id":234035,"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00234035","sets":["1164:2240:11467:11597"]},"path":["11597"],"owner":"44499","recid":"234035","title":["Effect of Regularization in Fast Multipole Method for Molecular Simulation"],"pubdate":{"attribute_name":"公開日","attribute_value":"2024-05-01"},"_buckets":{"deposit":"171dd8a1-a9d6-4904-9491-96b201403e24"},"_deposit":{"id":"234035","pid":{"type":"depid","value":"234035","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"Effect of Regularization in Fast Multipole Method for Molecular Simulation","author_link":["636999","636998","637000","637001"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Effect of Regularization in Fast Multipole Method for Molecular Simulation"},{"subitem_title":"Effect of Regularization in Fast Multipole Method for Molecular Simulation","subitem_title_language":"en"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"最適化","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2024-05-01","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"Tokyo Institute of Technology"},{"subitem_text_value":"Tokyo Institute of Technology"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Tokyo Institute of Technology","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"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/234035/files/IPSJ-HPC24194006.pdf","label":"IPSJ-HPC24194006.pdf"},"date":[{"dateType":"Available","dateValue":"2026-05-01"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-HPC24194006.pdf","filesize":[{"value":"1.8 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":"14"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"37b0de94-3d2f-4421-b681-c64d81fe9f3a","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2024 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Jiamian, Huang"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Rio, Yokota"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Jiamian, Huang","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Rio, Yokota","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10463942","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":"2188-8841","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"The fast multipole method can be considered as a scalable alternative to particle mesh Ewald for computing the long-range forces in classical molecular dynamics simulations. However, the jump between the near-field and far-field is known to cause artificial heating of the system. We propose a regularization kernel for the fast multipole method, which smooths the boundary between the near-field and far-field to solve this problem. Moreover, we performed an experimental simulation of 8000 water molecules to verify the effect of the proposed regularization method. The result shows the regularization can decrease this artifact effectively without increase the expansion coefficient P.","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"The fast multipole method can be considered as a scalable alternative to particle mesh Ewald for computing the long-range forces in classical molecular dynamics simulations. However, the jump between the near-field and far-field is known to cause artificial heating of the system. We propose a regularization kernel for the fast multipole method, which smooths the boundary between the near-field and far-field to solve this problem. Moreover, we performed an experimental simulation of 8000 water molecules to verify the effect of the proposed regularization method. The result shows the regularization can decrease this artifact effectively without increase the expansion coefficient P.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"7","bibliographic_titles":[{"bibliographic_title":"研究報告ハイパフォーマンスコンピューティング（HPC）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2024-05-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"6","bibliographicVolumeNumber":"2024-HPC-194"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"updated":"2025-01-19T09:54:00.203220+00:00","created":"2025-01-19T01:35:45.537998+00:00","links":{}}