Related papers: Understanding the Cavity Born-Oppenheimer Approxim…
We investigate Born-Oppenheimer breakdown (BOB) effects (beyond the usual mass scaling) for the electronic ground states of a series of homonuclear and heteronuclear alkali-metal diatoms, together with the Sr$_2$ and Yb$_2$ diatomics.…
Optical resonators have shown outstanding abilities to tailor chemical landscapes through enhanced light-matter interaction between confined optical modes and molecule vibrations. We propose a theoretical model to study cooperative…
Strong light-matter coupling in Fabry-Perot cavities can modify ground-state molecular reactivity, charge and energy transport, while modifications to single-molecule properties have not been observed experimentally. The mechanisms and…
This article reviews theoretical methods developed in the last decade to understand cavity quantum electrodynamics in the ultrastrong-coupling regime, where the strength of the light-matter interaction becomes comparable to the photon…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the…
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure…
The hybridization between light and matter forms the basis to achieve cavity control over quantum materials. In this work we investigate a cavity coupled to an XXZ quantum chain of interacting spinless fermions by numerically exact…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
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…
Cavity opto-mechanics studies the coupling between a mechanical oscillator and a cavity field, with the aim to shed light on the border between classical and quantum physics. Here we report on a cavity opto-mechanical system in which a…
Quantum light-matter systems at strong coupling are notoriously challenging to analyze due to the need to include states with many excitations in every coupled mode. We propose a nonperturbative approach to analyze light-matter correlations…
We study the quantum Hall effect in a two-dimensional homogeneous electron gas coupled to a quantum cavity field. As initially pointed out by Kohn, Galilean invariance for a homogeneous quantum Hall system implies that the electronic center…
The experimental realization of strong light-matter coupling with molecules initiated the rapidly evolving field of molecular polaritonics. Most studies focus on how exciton polaritons, which combine electronic excitations with confined…
One aspect of solid-state photonic devices that distinguishes them from their atomic counterparts is the unavoidable interaction between system excitations and lattice vibrations of the host material. This coupling may lead to surprising…
Hydrogen has been the subject of intense research following the discovery of high-temperature superconductivity in hydrides, and as a result of continuous efforts to produce solid hydrogen. The Born-Oppenheimer approximation is the central…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…