{"created":"2023-07-27T06:53:09.446519+00:00","id":47481,"links":{},"metadata":{"_buckets":{"deposit":"01737e24-e3fc-4aeb-bb55-128bd3b12890"},"_deposit":{"created_by":18,"id":"47481","owners":[18],"pid":{"revision_id":0,"type":"depid","value":"47481"},"status":"published"},"_oai":{"id":"oai:kanazawa-u.repo.nii.ac.jp:00047481","sets":["934:935:937"]},"author_link":["1703","84164","79975"],"item_4_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2018-08-21","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"072322","bibliographicVolumeNumber":"149","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics"}]}]},"item_4_creator_33":{"attribute_name":"著者別表示","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"三浦, 伸一"}],"nameIdentifiers":[{},{},{}]}]},"item_4_description_21":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"In the present paper, a generalized hybrid Monte Carlo method to generate the multicanonical ensemble has been developed, which is a generalization of the multicanonical hybrid Monte Carlo (HMC) method by Hansmann and co-workers [Chem. Phys. Lett. 259, 321 (1996)]. The generalized hybrid Monte Carlo (GHMC) method is an equations-of-motion guided Monte Carlo combined with partial momentum refreshment. We successfully applied our multicanonical GHMC to dense Lennard-Jones fluids and a coarse grained protein model. It is found that good computational efficiency can be gained in the case of the acceptance ratio around 60% for the models examined. While a large number of molecular dynamics (MD) steps in a single GHMC cycle is needed to yield good computational efficiency at a large mixing ratio of momenta with thermal noise vectors, corresponding to the original multicanonical HMC method, a small number of MD steps are enough to achieve good efficiency at a small mixing ratio. This property is useful to develop a composite algorithm combining the present GHMC method with other Monte Carlo moves.","subitem_description_type":"Abstract"}]},"item_4_description_22":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Embargo Period 12 months","subitem_description_type":"Other"}]},"item_4_description_5":{"attribute_name":"提供者所属","attribute_value_mlt":[{"subitem_description":"金沢大学理工研究域数物科学系","subitem_description_type":"Other"}]},"item_4_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.24517/00053807","subitem_identifier_reg_type":"JaLC"}]},"item_4_publisher_17":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"AIP Publishing"}]},"item_4_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.5028466","subitem_relation_type_select":"DOI"}}]},"item_4_relation_28":{"attribute_name":"関連URI","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"https://aip.scitation.org/doi/10.1063/1.5028466"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://aip.scitation.org/doi/10.1063/1.5028466","subitem_relation_type_select":"URI"}}]},"item_4_rights_23":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright © AIP Publishing"}]},"item_4_source_id_11":{"attribute_name":"NCID","attribute_value_mlt":[{"subitem_source_identifier":"AA00694991","subitem_source_identifier_type":"NCID"}]},"item_4_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"ISSN"}]},"item_4_version_type_25":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Mukuta, Natsuki"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Miura, Shinichi"}],"nameIdentifiers":[{},{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2019-08-22"}],"displaytype":"detail","filename":"SC-PR-MIURA-S-072322.pdf","filesize":[{"value":"569.4 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"SC-PR-MIURA-S-072322.pdf","url":"https://kanazawa-u.repo.nii.ac.jp/record/47481/files/SC-PR-MIURA-S-072322.pdf"},"version_id":"823dbdc1-9e65-4fd4-8d3d-3884695eb2b2"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems"}]},"item_type_id":"4","owner":"18","path":["937"],"pubdate":{"attribute_name":"公開日","attribute_value":"2019-04-22"},"publish_date":"2019-04-22","publish_status":"0","recid":"47481","relation_version_is_last":true,"title":["Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems"],"weko_creator_id":"18","weko_shared_id":-1},"updated":"2023-07-27T16:32:50.713027+00:00"}