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 …

[HTML][HTML] A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity

D Sidler, M Ruggenthaler, C Schäfer… - The Journal of …, 2022 - pubs.aip.org
This Perspective provides a brief introduction into the theoretical complexity of polaritonic
chemistry, which emerges from the hybrid nature of strongly coupled light–matter states. To …

Molecular orbital theory in cavity QED environments

RR Riso, TS Haugland, E Ronca, H Koch - Nature communications, 2022 - nature.com
Coupling between molecules and vacuum photon fields inside an optical cavity has proven
to be an effective way to engineer molecular properties, in particular reactivity. To ease the …

Ab initio methods for polariton chemistry

JJ Foley, JF McTague, AE DePrince - Chemical Physics Reviews, 2023 - pubs.aip.org
Polariton chemistry exploits the strong interaction between quantized excitations in
molecules and quantized photon states in optical cavities to affect chemical reactivity …

[HTML][HTML] Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

MD Liebenthal, N Vu, AE DePrince - The Journal of Chemical Physics, 2022 - pubs.aip.org
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC)
is generalized to the case of strong light–matter coupling within the framework of cavity …

Quantum Floquet engineering with an exactly solvable tight-binding chain in a cavity

CJ Eckhardt, G Passetti, M Othman, C Karrasch… - Communications …, 2022 - nature.com
Recent experimental advances enable the manipulation of quantum matter by exploiting the
quantum nature of light. However, paradigmatic exactly solvable models, such as the Dicke …

Free electron gas in cavity quantum electrodynamics

V Rokaj, M Ruggenthaler, FG Eich, A Rubio - Physical Review Research, 2022 - APS
Cavity modification of material properties and phenomena is a novel research field largely
motivated by the advances in strong light-matter interactions. Despite this progress, exact …

Theory for Cavity-Modified Ground-State Reactivities via Electron–Photon Interactions

A Mandal, MAD Taylor, P Huo - The Journal of Physical Chemistry …, 2023 - ACS Publications
We provide a simple and intuitive theory to explain how coupling a molecule to an optical
cavity can modify ground-state chemical reactivity by exploiting intrinsic quantum behaviors …

Relativistic linear response in quantum-electrodynamical density functional theory

L Konecny, VP Kosheleva, H Appel… - arxiv preprint arxiv …, 2024 - arxiv.org
We present the theoretical derivation and numerical implementation of the linear response
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …