Understanding polaritonic chemistry from ab initio quantum
electrodynamics
- URL: http://arxiv.org/abs/2211.04241v1
- Date: Tue, 8 Nov 2022 13:38:16 GMT
- Title: Understanding polaritonic chemistry from ab initio quantum
electrodynamics
- Authors: Michael Ruggenthaler, Dominik Sidler and Angel Rubio
- Abstract summary: We present the theoretical foundations and first principles frameworks to describe quantum matter within quantum electrodynamics (QED) in the low-energy regime.
Having a rigorous and fully quantized description of interacting photons, electrons and nuclei/ions is pivotal for a detailed understanding of the emerging fields of polaritonic chemistry and cavity materials engineering.
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- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: In this review we present the theoretical foundations and first principles
frameworks to describe quantum matter within quantum electrodynamics (QED) in
the low-energy regime. Having a rigorous and fully quantized description of
interacting photons, electrons and nuclei/ions, from weak to strong
light-matter coupling regimes, is pivotal for a detailed understanding of the
emerging fields of polaritonic chemistry and cavity materials engineering. The
use of rigorous first principles avoids ambiguities and problems stemming from
using approximate models based on phenomenological descriptions of light,
matter and their interactions. By starting from fundamental physical and
mathematical principles, we first review in great detail non-relativistic QED,
which allows to study polaritonic systems non-perturbatively by solving a
Schr\"odinger-type equation. The resulting Pauli-Fierz quantum field theory
serves as a cornerstone for the development of computational methods, such as
quantum-electrodynamical density functional theory, QED coupled cluster or
cavity Born-Oppenheimer molecular dynamics. These methods treat light and
matter on equal footing and have the same level of accuracy and reliability as
established methods of computational chemistry and electronic structure theory.
After an overview of the key-ideas behind those novel ab initio QED methods, we
explain their benefits for a better understanding of photon-induced changes of
chemical properties and reactions. Based on results obtained by ab initio QED
methods we identify the open theoretical questions and how a so far missing
mechanistic understanding of polaritonic chemistry can be established. We
finally give an outlook on future directions within polaritonic chemistry and
first principles QED and address the open questions that need to be solved in
the next years both from a theoretical as well as experimental viewpoint.
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