Related papers: Polaritonic response theory for exact and approxim…
We present a complete analytical solution for a single four-level atom strongly coupled to a cavity field mode and driven by external coherent laser fields. The four-level atomic system consists of a three-level subsystem in an EIT…
We report the implementation of effective QED potentials for all-electron 4-component relativistic molecular calculations using the DIRAC code. The potentials are also available for 2-component calculations, proper picture-change being…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
We demonstrate that collective vibrational strong coupling of molecules in thermal equilibrium can give rise to significant local electronic polarizations in the thermodynamic limit. We do so by first showing that the full non-relativistic…
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…
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…
Polaritons are quasiparticles arising from the strong coupling of electromagnetic waves in cavities and dipolar oscillations in a material medium. In this framework, localized surface plasmon in metallic nanoparticles defining optical…
We provide a theoretical framework based on classical electromagnetism, to describe optical properties of Fabry-P\'erot cavities, filled with multilayered and linear chiral materials. We find a formal link between transfer-matrix,…
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating molecular polaritons is important for…
A semiconductor quantum dot (QD) embedded within an optical microcavity is a system of fundamental importance within quantum information processing. The optimization of quantum coherence is crucial in such applications, requiring an…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
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…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
A Bayesian approach is developed to determine quantum mechanical potentials from empirical data. Bayesian methods, combining empirical measurements and "a priori" information, provide flexible tools for such empirical learning problems. The…
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are the numerous experiments in which reactivity has been…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
Molecular polaritons have gained considerable attention due to their potential to control nanoscale molecular processes by harnessing electromagnetic coherence. Although recent experiments with liquid-phase vibrational polaritons have shown…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Most of the analytic approaches which are used at present to understand the low energy hadronic interactions in Particle Physics, get their inspiration from QCD in the limit of a large number of colors $N_c$. I first illustrate this with…
We use the polarized Fock states to describe the coupled molecule-cavity hybrid system in quantum electrodynamics. The molecular permanent dipoles polarize the photon field by displacing its vector potential, leading to non-orthogonality…