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 …

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 …

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 …

Strong light-matter coupling in quantum chemistry and quantum photonics

J Flick, N Rivera, P Narang - Nanophotonics, 2018 - degruyter.com
In this article, we review strong light-matter coupling at the interface of materials science,
quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic …

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 …

A perspective on sustainable computational chemistry software development and integration

R Di Felice, ML Mayes, RM Richard… - Journal of chemical …, 2023 - ACS Publications
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy

V Rokaj, DM Welakuh, M Ruggenthaler… - Journal of Physics B …, 2018 - iopscience.iop.org
Most theoretical studies for correlated light–matter systems are performed within the long-
wavelength limit, ie, the electromagnetic field is assumed to be spatially uniform. In this limit …

Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling

C Schäfer, M Ruggenthaler, A Rubio - Physical Review A, 2018 - APS
By applying the Born-Huang expansion, originally developed for coupled nucleus-electron
systems, to the full nucleus-electron-photon Hamiltonian of nonrelativistic quantum …

Real-time time-dependent electronic structure theory

X Li, N Govind, C Isborn, AE DePrince III… - Chemical …, 2020 - ACS Publications
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

M Ruggenthaler, J Flick, C Pellegrini, H Appel… - Physical Review A, 2014 - APS
In this work, we give a comprehensive derivation of an exact and numerically feasible
method to perform ab initio calculations of quantum particles interacting with a quantized …