相关论文: Molecular polariton dynamics in realistic cavities
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
The quantum dynamics of vibrational polaritonic states arising from the interaction of a bistable molecule with the quantized mode of a Fabry-Perot microcavity is investigated using an asymmetric double-well potential as a simplified…
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and confined light modes in optical cavities. Despite…
The interaction of a molecule with the quantized electromagnetic field of a nano-cavity gives rise to light-induced conical intersections between polaritonic potential energy surfaces. We demonstrate for a realistic model of a polyatomic…
Coherent light-matter interaction at the single photon and electronic qubit level promises the remarkable potential for nonclassical information processing. Against the efforts of improving the figure of merit of the cavities, here we…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
The exploitation of the strong light-matter coupling regime and exciton-polariton condensates has emerged as a compelling approach to introduce strong interactions and nonlinearities into numerous photonic applications, ranging from…
Room temperature cavity quantum electrodynamics with molecular materials in optical cavities offers exciting prospects for controlling electronic, nuclear and photonic degrees of freedom for applications in physics, chemistry and materials…
The concept of modifying molecular dynamics in strongly coupled exciton-polariton systems is an emerging topic in photonics due to its potential to produce customized chemical systems with tailored photophysical properties. However, before…
Plasmonic cavities can confine electromagnetic radiation to deep sub-wavelength regimes. This facilitates strong coupling phenomena to be observed at the limit of individual quantum emitters. Here we report an extensive set of measurements…
Intercavity polaritons, hybrid quasiparticles with spatially separated photonic and excitonic components, provide a platform to engineer structured light-matter states. We show that resonant driving of the middle polariton branch leads to a…
An ensemble of identical, intrinsically non-interacting molecules exposed to quantum light is discussed. Their interaction with the quantum light induces interactions between the molecules. The resulting hybrid light-matter states exhibit…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
The prospect of controlling chemical reactivity using frequency-tunable optical microcavities has materialized over the past decade, evolving into a fascinating yet challenging new field of polaritonic chemistry, a multidisciplinary domain…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
Cavity-polaritons in semiconductor microstructures have emerged as a promising system for exploring nonequilibrium dynamics of many-body systems. Key advances in this field, including the observation of polariton condensation,…
We derive a master equation for the motion of a polarizable particle weakly interacting with one or several strongly pumped cavity modes. We focus here on massive particles with complex internal structure such as large molecules and…
Phonon interactions are inevitable in cavity quantum electrodynamical systems based on solid-state emitters or fluorescent molecules, where vibrations of the lattice or chemical bonds couple to the electronic degrees of freedom. Due to the…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…