Related papers: Wavefunction Embedding for Molecular Polaritons
Cavity quantum electrodynamics (CQED) investigates the interaction between light confined in a resonator and particles, such as atoms. In recent years, CQED experiments have reached the optical domain resulting in many interesting…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
Plasmonic nanocavities enable the confinement of molecules and electromagnetic fields within nano-metric volumes. As a consequence, the molecules experience a remarkably strong interaction with the electromagnetic field, to such an extent…
Lead halide perovskites have emerged as platforms for exciton-polaritonic studies at room temperature thanks to their excellent photoluminescence efficiency and synthetic versatility. In this work we find proof of strong exciton-photon…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
Strong dissipation of plasmonic resonances is detrimental to quantum manipulation. To enhance the quantum coherence, we propose to tailor the local density of states (LDOS) of plasmonic resonances by integrating with a photonic cavity…
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly…
Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of…
Quadratic light-matter interactions are nonlinear couplings such that quantum emitters interact with photonic or phononic modes exclusively via the exchange of excitation pairs. Implementable with atomic and solid-state systems, these…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Light-matter coupling strength and optical loss are two key physical quantities in cavity quantum electrodynamics (cQED), and their interplay determines whether light-matter hybrid states can be formed or not in chemical systems. In this…
Light-matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to manipulate material properties via the design of novel…
We propose a scheme to generate cluster states of atomic qubits by using cavity quantum electrodynamics (QED) and linear optics, in which each atom is confined in a resonant optical cavity with two orthogonally polarized modes. Our scheme…
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…
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…
We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation is a generalization of the existing…
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…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
High-energy spin-polarized electron, positron, and $\gamma$-photon beams have many significant applications in the study of material properties, nuclear structure, particle physics, and high-energy astrophysics. Thus,efficient production of…