Comparative study of TDDFT and TDDFT-based STEOM-DLPNO-CCSD calculations for predicting the excited-state properties of MR-TADF
DC Field | Value | Language |
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dc.contributor.author | Kang, Sunwoo | - |
dc.contributor.author | Kim, Taekyung | - |
dc.date.accessioned | 2024-06-24T05:00:28Z | - |
dc.date.available | 2024-06-24T05:00:28Z | - |
dc.date.issued | 2024-05-30 | - |
dc.identifier.issn | 2405-8440 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/33214 | - |
dc.description.abstract | The time dependent density functional theory (TDDFT) and TDDFT/similarity transformed EOM domain-based local pair natural orbital CCSD (STEOM-DLPNO-CCSD) calculations were explored to estimate their validity in predicting the excited-state properties of multi-resonant thermally activated delayed fluorescence (MR-TADF) materials. Obviously, it was demonstrated that TDDFT calculation is inadequate to provide the quantitative prediction of the lowest singlet excited-state (S1), the lowest triplet excited-state (T1), and ΔEST. On the other hand, TDDFT/STEOM-DNLPNO-CCSD calculation reveals the superior prediction of S1, T1, and ΔEST that are in quantitative agreement with experiments. More importantly, it was found that TD-LC-⎤*HPBE/STEOM-DLPNO-CCSD calculation provides the most accurate prediction of S1, T1, and ΔEST. Accordingly, we suggest that TD-LC-⎤*HPBE/STEOM-DLPNO-CCSD calculation should be utilized to compute the excited-states properties of MR-TADF materials accurately. © 2024 The Authors | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | Elsevier Ltd | - |
dc.title | Comparative study of TDDFT and TDDFT-based STEOM-DLPNO-CCSD calculations for predicting the excited-state properties of MR-TADF | - |
dc.type | Article | - |
dc.publisher.location | 미국 | - |
dc.identifier.doi | 10.1016/j.heliyon.2024.e30926 | - |
dc.identifier.scopusid | 2-s2.0-85192807217 | - |
dc.identifier.wosid | 001240785300001 | - |
dc.identifier.bibliographicCitation | Heliyon, v.10, no.10 | - |
dc.citation.title | Heliyon | - |
dc.citation.volume | 10 | - |
dc.citation.number | 10 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | Y | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalWebOfScienceCategory | Multidisciplinary Sciences | - |
dc.subject.keywordAuthor | Correlation effect | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Excited-state properties | - |
dc.subject.keywordAuthor | MR-TADF | - |
dc.subject.keywordAuthor | STEOM-DLPNO-CCSD | - |
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