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- Title
Polaritonic response theory for exact and approximate wave functions.
- Authors
Castagnola, Matteo; Riso, Rosario Roberto; Barlini, Alberto; Ronca, Enrico; Koch, Henrik
- Abstract
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response theory is presented, following a chemical perspective based on molecular response theory. We provide the reader with a general strategy for developing response theory for ab initio cavity quantum electrodynamics (QED) methods and critically emphasize details that still need clarification and require cooperation between the physical and chemistry communities. We show that several well‐established results can be applied to strong coupling light‐matter systems, leading to novel perspectives on the computation of matter and photonic properties. The application of the Pauli–Fierz Hamiltonian to polaritons is discussed, focusing on the effects of describing operators in different mathematical representations. We thoroughly examine the most common approximations employed in ab initio QED, such as the dipole approximation. We introduce the polaritonic response equations for the recently developed ab initio QED Hartree–Fock and QED coupled cluster methods. The discussion focuses on the similarities and differences from standard quantum chemistry methods, providing practical equations for computing the polaritonic properties. This article is categorized under:Electronic Structure Theory > Ab Initio Electronic Structure MethodsTheoretical and Physical Chemistry > SpectroscopySoftware > Quantum Chemistry
- Subjects
PHYSICAL &; theoretical chemistry; MOLECULAR theory; QUANTUM chemistry; PROPERTIES of matter; QUANTUM electrodynamics; STRUCTURAL analysis (Engineering); WAVE functions
- Publication
WIREs: Computational Molecular Science, 2024, Vol 14, Issue 1, p1
- ISSN
1759-0876
- Publication type
Article
- DOI
10.1002/wcms.1684