Related papers: Equation-of-motion cavity quantum electrodynamics …
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
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…
The ability to achieve ultra-strong coupling between light and matter promises to bring about new means to control material properties, new concepts for manipulating light at the atomic scale, and fundamentally new insights into quantum…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects we introduce an…
The present status of quantum electrodynamics (QED) theory of heavy few-electron ions is reviewed. The theoretical results are compared with available experimental data. A special attention is focused on tests of QED at strong fields and on…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
The ever-growing intersection of quantum electrodynamics (QED) and molecular processes has shown remarkable and unanticipated advancements in altering molecular properties and reactivity by exploiting light-matter couplings. In recent…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Quantum electrodynamics (QED) accurately describes all known forms of modern optics and photonics regarding interactions between photons and matter. While matter ranges widely from atoms, particles, to solids, photons are predominantly in a…
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.…
It is well known that the ground-state correlation energy from the particle-hole channel of the random phase approximation (RPA) is formally equivalent to that from a simplified coupled cluster doubles (CCD) model that includes only ring…
Since the photon box gedanken experiments of several of the founding fathers of modern physics, considerable progress has been made in differentiating the quantum and classical worlds. In this pursuit, the cavity as an open quantum system…
We investigate a cavity quantum electrodynamic effect, where the alignment of two-dimensional freely rotating optical dipoles is driven by their collective coupling to the cavity field. By exploiting the formal equivalence of a set of…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
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…
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…
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic…