{"created":"2023-07-27T06:26:55.862260+00:00","id":10858,"links":{},"metadata":{"_buckets":{"deposit":"c0edcad3-9503-48a8-939e-fe8dc2bf50ef"},"_deposit":{"created_by":3,"id":"10858","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"10858"},"status":"published"},"_oai":{"id":"oai:kanazawa-u.repo.nii.ac.jp:00010858","sets":["934:935:937"]},"author_link":["1703","16673"],"item_4_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2016-08-21","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"7","bibliographicPageStart":"074114","bibliographicVolumeNumber":"145","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Physics"}]}]},"item_4_creator_33":{"attribute_name":"著者別表示","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"河津, 励"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"三浦, 伸一"}],"nameIdentifiers":[{},{},{}]}]},"item_4_description_21":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"In the present study, variational path integral molecular dynamics and associated hybrid Monte Carlo (HMC) methods have been developed on the basis of a fourth order approximation of a density operator. To reveal various parameter dependence of physical quantities, we analytically solve one dimensional harmonic oscillators by the variational path integral; as a byproduct, we obtain the analytical expression of the discretized density matrix using the fourth order approximation for the oscillators. Then, we apply our methods to realistic systems like a water molecule and a para-hydrogen cluster. In the HMC, we adopt two level description to avoid the time consuming Hessian evaluation. For the systems examined in this paper, the HMC method is found to be about three times more efficient than the molecular dynamics method if appropriate HMC parameters are adopted; the advantage of the HMC method is suggested to be more evident for systems described by many body interaction. © 2016 Author(s).","subitem_description_type":"Abstract"}]},"item_4_description_22":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"after 12 months embargo","subitem_description_type":"Other"}]},"item_4_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.24517/00010845","subitem_identifier_reg_type":"JaLC"}]},"item_4_publisher_17":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics"}]},"item_4_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.4961149","subitem_relation_type_select":"DOI"}}]},"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":"Kawatsu, Tsutomu"}],"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":"2017-10-03"}],"displaytype":"detail","filename":"SC-PR-MIURA-S-074114.pdf","filesize":[{"value":"787.8 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"SC-PR-MIURA-S-074114.pdf","url":"https://kanazawa-u.repo.nii.ac.jp/record/10858/files/SC-PR-MIURA-S-074114.pdf"},"version_id":"a84847bb-c46b-4b78-86a3-5910231c084a"}]},"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":"Variational path integral molecular dynamics and hybrid Monte Carlo algorithms","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Variational path integral molecular dynamics and hybrid Monte Carlo algorithms"}]},"item_type_id":"4","owner":"3","path":["937"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-10-03"},"publish_date":"2017-10-03","publish_status":"0","recid":"10858","relation_version_is_last":true,"title":["Variational path integral molecular dynamics and hybrid Monte Carlo algorithms"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-07-27T10:58:12.004125+00:00"}