Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

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

(2022) Marcus D. Liebenthal et al.   JOURNAL OF CHEMICAL PHYSICS

Resolving Ambiguities of the Mode Truncation in Cavity Quantum Electrodynamics

(2022) Michael Taylor et al.   OPTICS LETTERS

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

(2022) Dominik Sidler et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity-Modulated Proton Transfer Reactions

(2022) Fabijan Pavošević et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optical Cavity Manipulation and Nonlinear UV Molecular Spectroscopy of Conical Intersections in Pyrazine

(2022) Daeheum Cho et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shortcut to Self-Consistent Light-Matter Interaction and Realistic Spectra from First Principles

(2022) Christian Schäfer et al.   PHYSICAL REVIEW LETTERS

Molecular orbital theory in cavity QED environments

(2022) Rosario R. Riso et al.   Nature Communications

Theoretical Challenges in Polaritonic Chemistry

(2022) Jacopo Fregoni et al.   ACS Photonics

A Theoretical Perspective on Molecular Polaritonics

(2022) Mónica Sánchez-Barquilla et al.   ACS Photonics

Wavefunction embedding for molecular polaritons

(2022) Fabijan Pavosevic et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on the Fluctuation-Dissipation Theorem

(2022) Johannes Flick   PHYSICAL REVIEW LETTERS

Quantum Nanophotonics in Two-Dimensional Materials

(2021) Antoine Reserbat-Plantey et al.   ACS Photonics

Light–matter interaction of a molecule in a dissipative cavity from first principles

(2021) Derek S. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

(2021) A. Eugene DePrince   JOURNAL OF CHEMICAL PHYSICS

Intermolecular interactions in optical cavities: An ab initio QED study

(2021) Tor S. Haugland et al.   JOURNAL OF CHEMICAL PHYSICS

Large optical nonlinearity enhancement under electronic strong coupling

(2021) Kuidong Wang et al.   Nature Communications

Inducing new material properties with hybrid light–matter states

(2021) Cyriaque Genet et al.   PHYSICS TODAY

Topological aspects of cavity‐induced degeneracies in polyatomic molecules

(2021) Péter Badankó et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2021) Junjie Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Polaritonic States of Matter in a Rotating Cavity

(2021) Lorenz S. Cederbaum   Journal of Physical Chemistry Letters

Polaritonic Unitary Coupled Cluster for Quantum Computations

(2021) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

Manipulating matter by strong coupling to vacuum fields

(2021) Francisco J. Garcia-Vidal et al.   SCIENCE

Impact of cavity on interatomic Coulombic decay

(2021) Lorenz S. Cederbaum et al.   Nature Communications

Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling

(2021) Tao E. Li et al.   Annual Review of Physical Chemistry

Deformed explicitly correlated Gaussians

(2021) Matthew Beutel et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Variational Approach to Small Atoms and Molecules Coupled to Quantum Field Modes in Cavity QED

(2021) Alexander Ahrens et al.   PHYSICAL REVIEW LETTERS

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

(2021) Christian Schäfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

(2020) Nicolas Tancogne-Dejean et al.   JOURNAL OF CHEMICAL PHYSICS

Three-player polaritons: nonadiabatic fingerprints in an entangled atom–molecule–photon system

(2020) Tamás Szidarovszky et al.   NEW JOURNAL OF PHYSICS

Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling

(2020) Bo Xiang et al.   SCIENCE

Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statistics

(2020) Florian Buchholz et al.   Journal of Chemical Theory and Computation

Polariton-Mediated Electron Transfer via Cavity Quantum Electrodynamics

(2020) Arkajit Mandal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2020) Norah M. Hoffmann et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

(2020) Johannes Flick et al.   JOURNAL OF CHEMICAL PHYSICS

Virial Relations for Electrons Coupled to Quantum Field Modes

(2020) Iris Theophilou et al.   Journal of Chemical Theory and Computation

Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics

(2020) Arkajit Mandal et al.   Journal of Physical Chemistry Letters

Chemistry in Quantum Cavities: Exact Results, the Impact of Thermal Velocities, and Modified Dissociation

(2020) Dominik Sidler et al.   Journal of Physical Chemistry Letters

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

(2020) Dominik Sidler et al.   Journal of Physical Chemistry Letters

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

(2020) Tor S. Haugland et al.   Physical Review X

Superradiant Quantum Materials

(2019) Giacomo Mazza et al.   PHYSICAL REVIEW LETTERS

Tilting a ground-state reactivity landscape by vibrational strong coupling

(2019) A. Thomas et al.   SCIENCE

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

(2019) Christian Schäfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cavity Control of Excitons in Two-Dimensional Materials

(2019) Simone Latini et al.   NANO LETTERS

Variational Theory of Nonrelativistic Quantum Electrodynamics

(2019) Nicholas Rivera et al.   PHYSICAL REVIEW LETTERS

Resolution of gauge ambiguities in ultrastrong-coupling cavity quantum electrodynamics

(2019) Omar Di Stefano et al.   Nature Physics

Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity

(2019) Javier Galego et al.   Physical Review X

Exact Potential Energy Surface for Molecules in Cavities

(2019) Lionel Lacombe et al.   PHYSICAL REVIEW LETTERS

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

(2019) Florian Buchholz et al.   ACS Photonics

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

(2019) Johannes Flick et al.   ACS Photonics

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

(2018) Vasil Rokaj et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

(2018) Johannes Flick et al.   ACS Photonics

From a quantum-electrodynamical light–matter description to novel spectroscopies

(2018) Michael Ruggenthaler et al.   Nature Reviews Chemistry

Cavity-Correlated Electron-Nuclear Dynamics from First Principles

(2018) Johannes Flick et al.   PHYSICAL REVIEW LETTERS

Room-Temperature Optical Picocavities below 1 nm3 Accessing Single-Atom Geometries

(2018) Cloudy Carnegie et al.   Journal of Physical Chemistry Letters

Collective Jahn-Teller Interactions through Light-Matter Coupling in a Cavity

(2018) Oriol Vendrell   PHYSICAL REVIEW LETTERS

Many-Molecule Reaction Triggered by a Single Photon in Polaritonic Chemistry

(2017) Javier Galego et al.   PHYSICAL REVIEW LETTERS

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

(2017) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Frequency conversion in ultrastrong cavity QED

(2017) Anton Frisk Kockum et al.   Scientific Reports

Tunable Third-Harmonic Generation from Polaritons in the Ultrastrong Coupling Regime

(2017) Fábio Barachati et al.   ACS Photonics

Hybrid Light–Matter States in a Molecular and Material Science Perspective

(2016) Thomas W. Ebbesen   ACCOUNTS OF CHEMICAL RESEARCH

High-Efficiency Second-Harmonic Generation from Hybrid Light-Matter States

(2016) Thibault Chervy et al.   NANO LETTERS

Cavity-Controlled Chemistry in Molecular Ensembles

(2016) Felipe Herrera et al.   PHYSICAL REVIEW LETTERS

Single-molecule optomechanics in “picocavities”

(2016) Felix Benz et al.   SCIENCE

Suppressing photochemical reactions with quantized light fields

(2016) Javier Galego et al.   Nature Communications

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

(2015) Camilla Pellegrini et al.   PHYSICAL REVIEW LETTERS

Cavity-Enhanced Transport of Excitons

(2015) Johannes Schachenmayer et al.   PHYSICAL REVIEW LETTERS

Extraordinary Exciton Conductance Induced by Strong Coupling

(2015) Johannes Feist et al.   PHYSICAL REVIEW LETTERS

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

(2015) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Coherent coupling of molecular resonators with a microcavity mode

(2015) A. Shalabney et al.   Nature Communications

Cavity-Induced Modifications of Molecular Structure in the Strong-Coupling Regime

(2015) Javier Galego et al.   Physical Review X

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Polariton-mediated energy transfer between organic dyes in a strongly coupled optical microcavity

(2014) David M. Coles et al.   NATURE MATERIALS

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

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Tuning the Work-Function Via Strong Coupling

(2013) James A. Hutchison et al.   ADVANCED MATERIALS

Room-temperature Bose–Einstein condensation of cavity exciton–polaritons in a polymer

(2013) Johannes D. Plumhof et al.   NATURE MATERIALS

Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory

(2013) Fabio Caruso et al.   PHYSICAL REVIEW LETTERS

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons

(2013) I. V. Tokatly   PHYSICAL REVIEW LETTERS

Theory and application of explicitly correlated Gaussians

(2013) Jim Mitroy et al.   REVIEWS OF MODERN PHYSICS

Modifying Chemical Landscapes by Coupling to Vacuum Fields

(2012) James A. Hutchison et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Real-space, real-time calculation of dynamic hyperpolarizabilities

(2012) Vladimir A. Goncharov et al.   JOURNAL OF CHEMICAL PHYSICS

Reversible Switching of Ultrastrong Light-Molecule Coupling

(2011) T. Schwartz et al.   PHYSICAL REVIEW LETTERS