{"created":"2023-05-15T15:02:24.632877+00:00","id":84624,"links":{},"metadata":{"_buckets":{"deposit":"de91d0da-bbe0-4ada-9002-0eab8e7ffb1a"},"_deposit":{"created_by":1,"id":"84624","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"84624"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00084624","sets":["1"]},"author_link":["1021335","1021334","1021336"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2021-12","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"10592","bibliographicPageStart":"10580","bibliographicVolumeNumber":"125","bibliographic_titles":[{"bibliographic_title":"The Journal of Physical Chemistry A"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Herein, we present a fragment-based approach for calculating the charged and neutral excited states in molecular systems, based on the many-body Green’s function method within the GW approximation and the Bethe–Salpeter equation (BSE). The implementation relies on the many-body expansion of the total irreducible polarizability on the basis of fragment molecular orbitals. The GW quasi-particle energies in complex molecular environments are obtained by the GW calculation for the target fragment plus induced polarization contributions of the surrounding fragments at the static Coulomb-hole plus screened exchange level. In addition, we develop a large-scale GW/BSE method for calculating the delocalized excited states of molecular aggregates, based on the fragment molecular orbital method and the exciton model. The accuracy of fragment-based GW and GW/BSE methods was evaluated on molecular clusters and molecular crystals. We found that the accuracy of the total irreducible polarizability can be improved systematically by including two-body correction terms, and the fragment-based calculations can reasonably reproduce the results of the corresponding unfragmented calculations with a relative error of less than 100 meV. The proposed approach enables efficient excited-state calculations for large molecular systems with reasonable accuracy.","subitem_description_type":"Abstract"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1021/acs.jpca.1c07337","subitem_relation_type_select":"DOI"}}]},"item_8_relation_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c07337","subitem_relation_type_select":"URI"}}]},"item_8_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1520-6106","subitem_source_identifier_type":"ISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Fujita, Takatoshi"}],"nameIdentifiers":[{"nameIdentifier":"1021334","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Noguchi, Yoshifumi"}],"nameIdentifiers":[{"nameIdentifier":"1021335","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Takatoshi, Fujita","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"1021336","nameIdentifierScheme":"WEKO"}]}]},"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":"Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe–Salpeter Equation","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe–Salpeter Equation"}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2021-12-27"},"publish_date":"2021-12-27","publish_status":"0","recid":"84624","relation_version_is_last":true,"title":["Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe–Salpeter Equation"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T18:18:26.475538+00:00"}