极性耦合簇理论中的图表

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2024-11-07 Epub Date: 2024-10-23 DOI:10.1021/acs.jpca.4c04389

Laurenz Monzel, Stella Stopkowicz

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引用次数: 0

摘要

我们提出了一种图解符号，用于推导描述极性基态和激发态所需的量子电动力学耦合簇（QED-CC）方程。我们提出的符号是对标准电子耦合簇理论现有图解符号的概括。它用于推导 QED-CCSD-1-SD 和 QED-CCSD-12-SD 截断方案的 QED-CC 和 QED-EOM-CC 方程。此外，我们还提出了计算分子性质所需的 CC Λ方程和还原密度矩阵图。

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Diagrams in Polaritonic Coupled Cluster Theory.

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.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

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.