{"created":"2023-08-02T03:58:13.318623+00:00","id":7382,"links":{},"metadata":{"_buckets":{"deposit":"057be503-c27f-4229-a422-52d886f780bd"},"_deposit":{"created_by":10,"id":"7382","owners":[10],"pid":{"revision_id":0,"type":"depid","value":"7382"},"status":"published"},"_oai":{"id":"oai:repository.lib.tottori-u.ac.jp:00007382","sets":["1:10","2:12"]},"author_link":["27465","27466","813","27467","27468"],"item_10001_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2019-09-18","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"11","bibliographicPageStart":"114109","bibliographicVolumeNumber":"151","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics"},{"bibliographic_title":"The Journal of Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_10001_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Predicting the charge-transfer (CT) excited states across the donor/acceptor (D/A) interface is essential for understanding the charge photogeneration process in an organic solar cell.Here, we present a fragment-based GW implementation that can be applied to a D/A interface structure and thus enables accurate determination of the CT states.The implementation is based on the fragmentation approximation of the polarization function and the combined GW and Coulomb-hole plus screened exchange approximations for self-energies.The fragmentbased GW is demonstrated by application to the pentacene/C60 interface structure containing more than 2000 atoms.The CT excitation energies were estimated from the quasiparticle energies and electron–hole screened Coulomb interactions; the computed energies are in reasonable agreement with experimental estimates from the external quantum efficiency measurements.We highlight the impact of the induced polarization effects on the electron–hole energetics.The proposed fragment-based GW method offers a first-principles tool to compute the quasiparticle energies and electronic excitation energies of organic materials.","subitem_description_type":"Other"}]},"item_10001_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.5113944","subitem_relation_type_select":"DOI"}}]},"item_10001_relation_16":{"attribute_name":"情報源","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"Fujita Takatoshi, Noguchi Yoshifumi, Hoshi Takeo. Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations. Journal of Chemical Physics. 2019;151(11):114109."}]}]},"item_10001_relation_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"https://aip.scitation.org/doi/10.1063/1.5113944"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://aip.scitation.org/doi/10.1063/1.5113944","subitem_relation_type_select":"URI"}}]},"item_10001_rights_15":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"© 2019 AIP Publishing"}]},"item_10001_source_id_11":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA00694991","subitem_source_identifier_type":"NCID"}]},"item_10001_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"00219606","subitem_source_identifier_type":"ISSN"}]},"item_10001_text_33":{"attribute_name":"著者所属（英）","attribute_value_mlt":[{"subitem_text_language":"en","subitem_text_value":"Institute for Molecular Science"},{"subitem_text_language":"en","subitem_text_value":"Department of Applied Chemistry and Biochemical Engineering, Graduate School of Engineering, Shizuoka University"},{"subitem_text_language":"en","subitem_text_value":"Department of Applied Mathematics and Physics, Tottori University"}]},"item_10001_version_type_20":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Fujita, Takatoshi"},{"creatorName":"フジタ, タカトシ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Noguchi, Yoshifumi"},{"creatorName":"ノグチ, ヨシフミ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"星, 健夫"},{"creatorName":"ホシ, タケオ","creatorNameLang":"ja-Kana"},{"creatorName":"Hoshi, Takeo","creatorNameLang":"en"}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{"creatorName":"Fujita, Takatoshi","creatorNameLang":"en"},{"creatorName":"フジタ, タカトシ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Noguchi, Yoshifumi","creatorNameLang":"en"},{"creatorName":"ノグチ, ヨシフミ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2020-09-18"}],"displaytype":"detail","filename":"jcp151_114109.pdf","filesize":[{"value":"2.1 MB"}],"format":"application/pdf","licensefree":"© 2019 AIP Publishing","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"jcp151_114109.pdf","url":"https://repository.lib.tottori-u.ac.jp/record/7382/files/jcp151_114109.pdf"},"version_id":"4ed186bd-73b8-4788-930b-62d5079c47c0"}]},"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"}]},"item_title":"Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations","subitem_title_language":"en"}]},"item_type_id":"10001","owner":"10","path":["12","10"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-08-07"},"publish_date":"2020-08-07","publish_status":"0","recid":"7382","relation_version_is_last":true,"title":["Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations"],"weko_creator_id":"10","weko_shared_id":-1},"updated":"2023-09-29T00:48:36.380485+00:00"}