Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics

A Mandal, MAD Taylor, BM Weight… - Chemical …, 2023 - ACS Publications
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

Understanding polaritonic chemistry from ab initio quantum electrodynamics

M Ruggenthaler, D Sidler, A Rubio - Chemical Reviews, 2023 - ACS Publications
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 …

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

LP Lindoy, A Mandal, DR Reichman - Nature Communications, 2023 - nature.com
Recent experiments suggest that ground state chemical reactivity can be modified when
placing molecular systems inside infrared cavities where molecular vibrations are strongly …

Cavity frequency-dependent theory for vibrational polariton chemistry

X Li, A Mandal, P Huo - Nature communications, 2021 - nature.com
Recent experiments demonstrate the control of chemical reactivities by coupling molecules
inside an optical microcavity. In contrast, transition state theory predicts no change of the …

[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

N Tancogne-Dejean, MJT Oliveira… - The Journal of …, 2020 - pubs.aip.org
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

Coupled cluster theory for molecular polaritons: Changing ground and excited states

TS Haugland, E Ronca, EF Kjønstad, A Rubio, H Koch - Physical Review X, 2020 - APS
We present an ab initio correlated approach to study molecules that interact strongly with
quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory …

Introduction to the Dicke Model: From Equilibrium to Nonequilibrium, and Vice Versa

P Kirton, MM Roses, J Keeling… - Advanced Quantum …, 2019 - Wiley Online Library
The Dicke model describes the coupling between a quantized cavity field and a large
ensemble of two‐level atoms. When the number of atoms tends to infinity, this model can …

Cavity Born–Oppenheimer Hartree–Fock ansatz: Light–matter properties of strongly coupled molecular ensembles

T Schnap**er, D Sidler, M Ruggenthaler… - The Journal of …, 2023 - ACS Publications
Experimental studies indicate that optical cavities can affect chemical reactions through
either vibrational or electronic strong coupling and the quantized cavity modes. However …

From a quantum-electrodynamical light–matter description to novel spectroscopies

M Ruggenthaler, N Tancogne-Dejean, J Flick… - Nature Reviews …, 2018 - nature.com
Insights from spectroscopic experiments led to the development of quantum mechanics as
the common theoretical framework for describing the physical and chemical properties of …

Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry

JA Campos-Gonzalez-Angulo, YR Poh, M Du… - The Journal of …, 2023 - pubs.aip.org
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …