Related papers: Strong coupling quantum electrodynamics Hartree-Fo…
Circuit quantum electrodynamics allows one to probe, manipulate and couple superconducting quantum bits using cavity photons at an exquisite level. One of its cornerstones is the possibility to achieve the strong coupling which allows one…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
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…
Strong light-matter coupling provides a versatile and novel means to manipulate chemical processes. Here we develop a theoretical framework to investigate the spectroscopy and dynamics of a molecular ensemble embedded in an optical cavity…
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…
In this paper, we study the relationship between the Dirac--Fock model and the electron-positron Hartree--Fock model. We justify the Dirac--Fock model as a variational approximation of QED when the vacuum polarization is neglected and when…
A theory of both linear and nonlinear electromagnetic response of a single QD exposed to quantum light, accounting the depolarization induced local--field has been developed. Based on the microscopic Hamiltonian accounting for the…
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…
Strong light-matter coupling is a quantum process in which light and matter are coupled together, generating hybridized states. This is similar to the notion of molecular hybridization, but one of the components is light. Here, we utilized…
The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…
We investigate attosecond time delays in the emission of photoelectrons using a hierarchy of models of the $CO_2$ molecule including the strong field approximation, Coulomb-scattering, short-range parts of the molecular potential, Hartree…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
Laser control of solids was so far mainly discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose a quantum-electrodynamical setting to address the coupling of a…
This work sets a road-map towards an experimental realization of strong coupling between free-electrons and photons, and analytically explores entanglement phenomena that emerge in this regime. The proposed model unifies the strong-coupling…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of heavy ions collisions are performed to study the rotation of a deformed nucleus in the Coulomb field of its partner. This reorientation is shown to be independent on…
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…