Related papers: Relativistic Linear Response in Quantum-Electrodyn…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
We analyze possible nonlinear exciton-exciton correlation effects in the optical response of semiconductors by using a time-dependent density-functional theory (TDDFT) approach. For this purpose, we derive the nonlinear (third-order) TDDFT…
In the study of the electronic structure of heavy atoms, relativistic effects cannot be neglected and the Dirac operator naturally appears in place of the Schr\"odinger operator, raising a number of additional difficulties. The complexity…
From fundamental studies of light-matter interaction to applications in quantum networking and sensing, cavity quantum electrodynamics (QED) provides a platform-crossing toolbox to control interactions between atoms and photons. The…
Strong light-matter coupling provides a promising path for the control of quantum matter where the latter is routinely described from first-principles. However, combining the quantized nature of light with this ab initio tool set is…
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…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Understanding physical properties of quantum emitters strongly interacting with quantized electromagnetic modes is one of the primary goals in the emergent field of waveguide quantum electrodynamics (QED). When the light-matter coupling…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…
In a circuit quantum eletrodynamic system, a chain of N qubits inhomogeneously coupled to a cavity field forms a mesoscopic quasi-lattice, which is characterized by its degree of deformation from a normal lattice. This deformation is a…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
We show that strong electron-electron interactions in cavity-coupled quantum materials can enable collectively enhanced light-matter interactions with ultrastrong effective coupling strengths. As a paradigmatic example we consider a…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
Many effects in the interaction between atoms and a cavity that are usually de-scribed in quantum mechanical terms (cavity quantum electrodynamics, cavity QED) can be understood and quantitatively analyzed within a classical framework. We…