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 …

Electronic-structure methods for materials design

N Marzari, A Ferretti, C Wolverton - Nature materials, 2021 - nature.com
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

[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 …

Strong light–matter interactions: a new direction within chemistry

M Hertzog, M Wang, J Mony, K Börjesson - Chemical Society Reviews, 2019 - pubs.rsc.org
It is possible to modify the chemical and physical properties of molecules, not only through
chemical modifications but also by coupling molecules strongly to light. More intriguingly …

Light–matter interactions with photonic quasiparticles

N Rivera, I Kaminer - Nature Reviews Physics, 2020 - nature.com
Interactions between light and matter play an instrumental role in spectroscopy, sensing,
quantum information processing and lasers. In most of these applications, light is considered …

Theoretical challenges in polaritonic chemistry

J Fregoni, FJ Garcia-Vidal, J Feist - ACS photonics, 2022 - ACS Publications
Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …

Bioinspiration in light harvesting and catalysis

AH Proppe, YC Li, A Aspuru-Guzik… - Nature Reviews …, 2020 - nature.com
Capturing and converting solar energy into fuels and feedstocks is a global challenge that
spans numerous disciplines and fields of research. Billions of years of evolution have …

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

J Flick, M Ruggenthaler, H Appel… - Proceedings of the …, 2017 - National Acad Sciences
In this work, we provide an overview of how well-established concepts in the fields of
quantum chemistry and material sciences have to be adapted when the quantum nature of …

Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity

C Schäfer, J Flick, E Ronca, P Narang… - Nature …, 2022 - nature.com
Strong light–matter interaction in cavity environments is emerging as a promising approach
to control chemical reactions in a non-intrusive and efficient manner. The underlying …

Polaritonic chemistry with organic molecules

J Feist, J Galego, FJ Garcia-Vidal - ACS Photonics, 2018 - ACS Publications
We present an overview of the general concepts of polaritonic chemistry with organic
molecules, ie, the manipulation of chemical structure that can be achieved through strong …