相关论文: Polaritonic response theory for exact and approxim…

Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…

We analyse the coherent-state (CS) transformation in quantum electrodynamics coupled cluster (QED-CC) theory from the perspective of its non-vanishing commutator with the polaritonic cluster operator. Specifically, we show that a QED…

Molecular polaritons are hybrid states of photonic and molecular character that form when molecules strongly interact with light. Strong coupling tunes energy levels and importantly, can modify molecular properties (e.g. photoreaction…

Cavity quantum electrodynamics (QED), wherein a quantum emitter is coupled to electromagnetic cavity modes, is a powerful platform for implementing quantum sensors, memories, and networks. However, due to the fundamental tradeoff between…

We analyze resonant light scattering by an atomic cloud in a regime where near-field interactions between scatterers cannot be neglected. We first use a microscopic approach and calculate numerically the eigenmodes of the cloud for many…

As we search for an ever deeper understanding of the structure of hadronic matter one of the most fundamental questions is whether or not one can make a connection to the underlying theory of the strong interaction, QCD. We build on recent…

Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…

Hybrid light-matter states, polaritons, are one of the central concepts in modern quantum optics and condensed matter physics. Polaritons emerge as a result of strong interaction between an optical mode and a material resonance, which is…

We develop a microscopic quantum theory of surface plasmon polaritons valid for arbitrary metal-dielectric geometries. Our framework is based on the Power-Zienau-Woolley representation of quantum electrodynamics, which provides an optimal…

We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…

We derive dynamical, real time radiation reaction effects from lightfront QED. Combining the Hamiltonian formalism with a plane wave background field, the calculation is performed in the Furry picture for which the background is treated…

Synthetic materials are obtained by assembling atoms or artificial atoms into regular arrays, thereby forming artificial crystals that offer powerful platforms to emulate and explore condensed-matter phenomena in highly controlled settings.…

When mid-infrared light interacts with nanoscale polar dielectric structures optical phonon propagation cannot be ignored, leading to a rich nonlocal phenomenology which we have only recently started to uncover. In properly crafted…

We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate that if interactions of cavity photon modes with both nuclear…

Polariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under vibrational strong coupling is not well understood. Using the recently developed…

We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…

Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…

We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…

We introduce the quantum mechanical formalism for treating surface plasmon polariton scattering at an interface. Our developed theory - which is fundamentally different from the analogous photonic scenario - is used to investigate the…

This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an…