Related papers: Wavefunction Embedding for Molecular Polaritons
A reduced-density-matrix (RDM)-based approach to {\em ab initio} cavity quantum electrodynamics (QED) is developed. The expectation value of the Pauli-Fierz Hamiltonian is expressed in terms of one- and two-body electronic and photonic…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
The hybridization between light and matter is fundamental for achieving cavity-induced control over quantum materials, necessitating accurate ab initio methods for their analysis. Among these, the quantum electrodynamics Hartree-Fock…
Over the past decade, exciton-polaritons in semiconductor microcavities have attracted a great deal of interest as a driven-dissipative quantum fluid. These systems offer themselves as a versatile platform for performing Hamiltonian…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Exciton-polaritons are hybrid elementary excitations of light and matter that, thanks to their nonlinear properties, enable a plethora of physical phenomena ranging from room temperature condensation to superfluidity. While polaritons are…
Quantum chromodynamics (QCD) describes the structure of hadrons such as the proton at a fundamental level. The precision of calculations in QCD limits the precision of the values of many physical parameters extracted from collider data. For…
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…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of strong coupling between light excitations…
We demonstrate mid-infrared quantum cascade detectors (QCD) operating in the strong light-matter coupling regime. They operate around $\lambda = 10~\mu m$ with a minimum Rabi splitting of 9.3 meV. A simple model based on the usual…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We investigate a scheme of atomic quantum memory to store photonic qubits of polarization in cavity QED. It is observed that the quantum-state swapping between a single-photon pulse and a $ \Lambda $-type atom can be made via scattering in…
Polaritonic chemistry investigates the possible modification of chemical and photochemical reactions by means of strong light-matter coupling in optical cavities, as demonstrated in numerous experiments over the last few years. These…
Here we present a fundamental study on how the ground-state chemical reactivity of a molecule can be modified in a QED scenario, i.e., when it is placed inside a cavity and there is strong coupling between the cavity field and vibrational…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Cavity quantum electrodynamics provides an ideal platform to engineer and control light-matter interactions with polariton quasiparticles. In this work, we investigate collective phenomena in a system of many particles in a harmonic trap…
In the last decade, much theoretical research has focused on studying the strong coupling between organic molecules (or quantum emitters, in general) and light modes. The description and prediction of polaritonic phenomena emerging in this…