Diagrams in Polaritonic Coupled Cluster Theory

被引：5

作者：

Monzel, Laurenz ^{[1
]}

Stopkowicz, Stella ^{[1
,2
]}

机构：

[1] Univ Saarland, Fachrichtung Chem, D-66123 Saarbrucken, Germany

[2] Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0315 Oslo, Norway

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 44期

关键词：

Electrodynamics - Polariton - Quantum electronics;

D O I：

10.1021/acs.jpca.4c04389

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Lambda-equations and reduced density matrices which are needed for the calculation of molecular properties.

引用

页码：9572 / 9586

页数：15

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