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 …

A systematic literature review and meta‐analysis of community pharmacist‐led interventions to optimise the use of antibiotics

M Lambert, CCH Smit, S De Vos… - British journal of …, 2022 - Wiley Online Library
Aims The aim of this systematic review is to assess the effects of community pharmacist‐led
interventions to optimise the use of antibiotics and identify which interventions are most …

Investigating new reactivities enabled by polariton photochemistry

A Mandal, P Huo - The journal of physical chemistry letters, 2019 - ACS Publications
We perform quantum dynamics simulations to investigate new chemical reactivities enabled
by cavity quantum electrodynamics. The quantum light–matter interactions between the …

Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling

D Sidler, T Schnappinger, A Obzhirov… - The Journal of …, 2024 - ACS Publications
We demonstrate that collective vibrational strong coupling of molecules in thermal
equilibrium can give rise to significant local electronic polarizations in the thermodynamic …

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 …

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

J Yang, Q Ou, Z Pei, H Wang, B Weng… - The Journal of …, 2021 - pubs.aip.org
Inspired by the formulation of quantum-electrodynamical time-dependent density functional
theory (QED-TDDFT) by Rubio and co-workers [Flick et al., ACS Photonics 6, 2757-2778 …

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

NM Hoffmann, C Schäfer, N Säkkinen… - The Journal of …, 2019 - pubs.aip.org
We benchmark a selection of semiclassical and perturbative dynamics techniques by
investigating the correlated evolution of a cavity-bound atomic system to assess their …

Cumulant expansion for the treatment of light–matter interactions in arbitrary material structures

M Sánchez-Barquilla, REF Silva, J Feist - The Journal of chemical …, 2020 - pubs.aip.org
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic
structures may be used to change optical, chemical, and transport properties of materials …

Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics

NM Hoffmann, C Schäfer, A Rubio, A Kelly, H Appel - Physical Review A, 2019 - APS
We describe vacuum fluctuations and photon-field correlations in interacting quantum
mechanical light-matter systems by generalizing the application of mixed quantum classical …

Commutator matrix in phase space mapping models for nonadiabatic quantum dynamics

X He, B Wu, Z Gong, J Liu - The Journal of Physical Chemistry A, 2021 - ACS Publications
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems,
which is reminiscent of the renowned Meyer–Miller mapping Hamiltonian, involves a …