Related papers: Polaritonic response theory for exact and approxim…
We introduce a polariton-waveguide structure, comprised of a nanowire-based photonic crystal waveguide with a quantum dot embedded in each unit cell. Using realistic designs and parameters, we derive and calculate the fundamental…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Gas-phase molecules are a promising platform through which to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of a dipole-allowed molecular transition…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
The emerging field of strongly coupled light-matter systems has drawn significant attention in recent years due to the prospect of altering physical and chemical properties of molecules and materials. Because this emerging field draws on…
A theoretical description of radiation-matter coupling for semiconductor-based photonic crystal slabs is presented, in which quantum wells are embedded within the waveguide core layer. A full quantum theory is developed, by quantizing both…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description…
Catalyzing reactions effectively by vacuum fluctuations of electromagnetic fields is a significant challenge within the realm of chemistry. Different from most studies based on vibrational strong coupling, we introduce an innovative…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The emerging field of vibro-polaritonic chemistry studies the impact of light-matter hybrid states known as vibrational polaritons on chemical reactivity and molecular properties. Here, we discuss vibro-polaritonic chemistry from a quantum…
We present a unified approach to the transition from hadronic matter to quark matter where hadrons are treated as bound states of quarks which dissociate at high densities due to quark Pauli blocking. The newly developed approach makes use…
The coherent interaction of a large collection of molecules with a common photonic mode results in strong light-matter coupling, a feature that proved highly beneficial for chemistry and termed the research topics polaritonic and QED…
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems.…
The first step of any QFT calculation, aiming at phenomenological predictions, is the matching of the theory to Nature. The matching procedure fixes the parameters of the theory in terms of an equal number of external inputs that, if the…
Based on our previous study [S. Wang $\textit{et al}$. J. Chem. Phys. $\textbf{153}$, 184102 (2020)], we generalize the theory of molecular emission power spectra (EPS) from one molecule to multichromophoric systems in the framework of…
Chemical manifestations of strong light-matter coupling have been recently subject of intense experimental and theoretical studies. Here we review the present status of this field. Section 1 is an introduction to molecular polaritonics and…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…