{"title":"极性耦合簇理论中的图表","authors":"Laurenz Monzel, Stella Stopkowicz","doi":"10.1021/acs.jpca.4c04389","DOIUrl":null,"url":null,"abstract":"<p><p>We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation is a generalization of the existing diagrammatic notation of standard electronic coupled-cluster theory. It is used to derive the QED-CC and QED-EOM-CC equations for the QED-CCSD-1-SD and QED-CCSD-12-SD truncation schemes. Furthermore, we present the diagrams for the CC Λ-equations and reduced density matrices which are needed for the calculation of molecular properties.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"9572-9586"},"PeriodicalIF":3.0000,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Diagrams in Polaritonic Coupled Cluster Theory.\",\"authors\":\"Laurenz Monzel, Stella Stopkowicz\",\"doi\":\"10.1021/acs.jpca.4c04389\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation is a generalization of the existing diagrammatic notation of standard electronic coupled-cluster theory. It is used to derive the QED-CC and QED-EOM-CC equations for the QED-CCSD-1-SD and QED-CCSD-12-SD truncation schemes. Furthermore, we present the diagrams for the CC Λ-equations and reduced density matrices which are needed for the calculation of molecular properties.</p>\",\"PeriodicalId\":59,\"journal\":{\"name\":\"The Journal of Physical Chemistry A\",\"volume\":\" \",\"pages\":\"9572-9586\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-11-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry A\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpca.4c04389\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/10/23 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c04389","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/10/23 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation is a generalization of the existing diagrammatic notation of standard electronic coupled-cluster theory. It is used to derive the QED-CC and QED-EOM-CC equations for the QED-CCSD-1-SD and QED-CCSD-12-SD truncation schemes. Furthermore, we present the diagrams for the CC Λ-equations and reduced density matrices which are needed for the calculation of molecular properties.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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