{"created":"2025-02-21T03:46:47.458900+00:00","id":2007267,"links":{},"metadata":{"_buckets":{"deposit":"3a3a1d4d-14f3-4aae-9004-7db907d77669"},"_deposit":{"created_by":41,"id":"2007267","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2007267"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02007267","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Functional dependence of core-excitation energies","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Takahashi, Osamu","creatorNameLang":"en"}],"familyNames":[{"familyName":"Takahashi","familyNameLang":"en"}],"givenNames":[{"givenName":"Osamu","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Pettersson, Lars G. M.","creatorNameLang":"en"}],"familyNames":[{"familyName":"Pettersson","familyNameLang":"en"}],"givenNames":[{"givenName":"Lars G. M.","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2004 American Institute of Physics."}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"We examine in depth the functional dependence of computed core-electron binding and excitation energies based on a total-energy difference approach within Kohn-Sham density functional theory. Twenty-seven functional combinations were studied using a database of reliable experimental data on 18 molecules. The computed core-electron binding energies are largely dependent on the choice of exchange functional. The term value of the first resonant excited state and energy differences between the lowest core-excited states are, however, quite insensitive to the choice of functionals since the errors due to the core-region cancel out. Using these results we define a different exchange functional, which mixes two functionals designed by Perdew and Wang (PD86 and PD91), with the best results for both excitation and binding energies obtained for a mixing ratio 60:40 between these. We also reexamine the relativistic corrections for inner-shell excitations.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA00694991","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"10339"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2004-12-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"21","bibliographicPageEnd":"10345","bibliographicPageStart":"10339","bibliographicVolumeNumber":"121","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Physics"},{"bibliographic_title":"Journal of Chemical Physics"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.1809610","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.1809610","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"JCP_121_10339.pdf","filesize":[{"value":"86.3 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2007267/files/JCP_121_10339.pdf"},"version_id":"816dbcba-46ab-421f-a174-2fcdfb3218ca"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"17086"},"item_title":"Functional dependence of core-excitation energies","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2007267","relation_version_is_last":true,"title":["Functional dependence of core-excitation energies"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T09:35:35.809662+00:00"}