Related papers: Relativistic Linear Response in Quantum-Electrodyn…
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…
Systematic description of a spin one-half system endowed with magnetic moment or any other two-level system (qubit) interacting with the quantized electromagnetic field is developed. This description exploits a close analogy between a…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
We develop a linear response theory for materials collectively coupled to a cavity that is valid in all regimes of light-matter coupling, including symmetry-broken phases. We present and compare two different approaches. First, using a…
We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…
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…
The time-dependent density functional (TDDFT) equations may be written either for the Kohn-Sham orbitals in Hilbert space or for the single electron density matrix in Liouville space. A collective-oscillator, quasiparticle, representation…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response theory is presented, following a chemical…
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…
Condensed matter physics and quantum electrodynamics (QED) have been long considered as distinct disciplines. This situation is changing by the progress in cavity QED materials. Motivated by these advances we aim to bridge these fields by…
Cavity quantum electrodynamics (QED) studies the interaction between a quantum emitter and a single radiation-field mode. When an atom is in strong coupling with a cavity mode1,2, it is possible to realize key quantum information processing…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We study the collective optical response of an atomic ensemble confined within a single-mode optical cavity by stochastic electrodynamics simulations that include the effects of atomic position correlations, internal level structure, and…
We consider a one-dimensional effective quantum electrodynamics (QED) model of the relativistic hydrogen-like atom using delta-potential interactions. We discuss the general exact theory and the Hartree-Fock approximation. The present…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
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…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…