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] 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 …

Relevance of the quadratic diamagnetic and self-polarization terms in cavity quantum electrodynamics

C Schäfer, M Ruggenthaler, V Rokaj, A Rubio - ACS photonics, 2020 - ACS Publications
Experiments at the interface of quantum optics and chemistry have revealed that strong
coupling between light and matter can substantially modify the chemical and physical …

Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

C Schäfer, M Ruggenthaler… - Proceedings of the …, 2019 - National Acad Sciences
Energy transfer in terms of excitation or charge is one of the most basic processes in nature,
and understanding and controlling them is one of the major challenges of modern quantum …

Toward molecular chiral polaritons

DG Baranov, C Schäfer, MV Gorkunov - ACS Photonics, 2023 - ACS Publications
Coupling between light and material excitations underlies a wide range of optical
phenomena. Polaritons are eigenstates of a coupled system with a hybridized wave …

Unified formulation of phase space mapping approaches for nonadiabatic quantum dynamics

J Liu, X He, B Wu - Accounts of chemical research, 2021 - ACS Publications
Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …

[HTML][HTML] Detailed balance in mixed quantum–classical mapping approaches

G Amati, JR Mannouch, JO Richardson - The Journal of Chemical …, 2023 - pubs.aip.org
The violation of detailed balance poses a serious problem for the majority of current
quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the …

Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest

B Wu, X He, J Liu - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer,
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …

[HTML][HTML] Effect of many modes on self-polarization and photochemical suppression in cavities

NM Hoffmann, L Lacombe, A Rubio… - The Journal of Chemical …, 2020 - pubs.aip.org
The standard description of cavity-modified molecular reactions typically involves a single
(resonant) mode, while in reality, the quantum cavity supports a range of photon modes …