相关论文: Molecular polariton dynamics in realistic cavities

When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) emerge as the fundamental excitations…

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…

We calculate the exact many-body time dynamics of polaritonic states supported by an optical cavity filled with organic molecules. Optical, vibrational and radiative processes are treated on an equal footing employing the Time-Dependent…

This study investigates the dynamic behavior of polaritons in an optical cavity containing one million molecules, emphasizing the influence of molecular rotation and level disorder on the coupling between molecules and photons. Through…

We investigate the interaction between light and molecular systems modeled as quantum emitters coupled to a multitude of vibrational modes via a Holstein-type interaction. We follow a quantum Langevin equations approach that allows for…

We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…

The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…

We demonstrate that collective vibrational strong coupling of molecules in thermal equilibrium can give rise to significant local electronic polarizations in the thermodynamic limit. We do so by first showing that the full non-relativistic…

This perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter states. To tackle this complexity, the importance of ab initio…

We investigate the propagation and scattering of polaritons in a planar GaAs microcavity in the linear regime under resonant excitation. The propagation of the coherent polariton wave across an extended defect creates phase and intensity…

Nanoscale quantum dots in microwave cavities can be used as a laboratory for exploring electron-electron interactions and their spin in the presence of quantized light and a magnetic field. We show how a simple theoretical model of this…

We show that strong electron-electron interactions in cavity-coupled quantum materials can enable collectively enhanced light-matter interactions with ultrastrong effective coupling strengths. As a paradigmatic example we consider a…

The demonstration of strong and ultrastrong coupling regimes of cavity QED with polyatomic molecules has opened new routes to control chemical dynamics at the nanoscale. We show that strong resonant coupling of a cavity field with an…

We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show…

We present a unified quantum open system framework for lossy plasmonic cavities in which coherent dynamics, relaxation, dephasing, and irreversible absorption are treated on equal footing. The Dyson equation for the cavity photon propagator…

We present an architecture for the quantum simulation of many-body spin interactions based on ultracold polar molecules trapped in optical lattices. Our approach employs digital quantum simulation, i.e., the dynamics of the simulated system…

Strong cavity coupling of gas-phase molecules will enable studies of benchmark chemical processes under strong light-matter interactions with a high level of experimental control and no solvent effects. We recently demonstrated the…

A detailed understanding of strong matter-photon interactions requires first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian of non-relativistic quantum electrodynamics efficiently. A possible way to extend…

Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…