极化子耦合簇理论中的图表。

Diagrams in Polaritonic Coupled Cluster Theory.

作者信息

Monzel Laurenz, Stopkowicz Stella

机构信息

Fachrichtung Chemie, Universität des Saarlandes, Campus B2.2, D-66123 Saarbrücken, Germany.

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.

出版信息

J Phys Chem A. 2024 Nov 7;128(44):9572-9586. doi: 10.1021/acs.jpca.4c04389. Epub 2024 Oct 23.

DOI:10.1021/acs.jpca.4c04389

PMID:39442089

Abstract

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.

摘要

我们提出一种图解表示法，以推导描述极化子基态和激发态所需的量子电动力学耦合簇（QED - CC）方程。我们提出的表示法是标准电子耦合簇理论现有图解表示法的推广。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，我们给出了计算分子性质所需的CC Λ方程和约化密度矩阵的图解。