Related papers: Quantum electrodynamical density functional theory…

The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

We study the non-integrable Dicke model, and its integrable approximation, the Tavis-Cummings model, as functions of both the coupling constant and the excitation energy. Excited-state quantum phase transitions (ESQPT) are found analyzing…

We investigate non-equilibrium phase transitions for driven atomic ensembles, interacting with a cavity mode, coupled to a Markovian dissipative bath. In the thermodynamic limit and at low-frequencies, we show that the distribution function…

We study quantum dynamics of many-qubit systems strongly coupled to a quantized electromagnetic cavity mode, in the presence of decoherence and dissipation for both fermions and cavity photons. The analytic solutions are derived for a broad…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…

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…

The rapid progress in quantum-optical experiments especially in the field of cavity quantum electrodynamics and nanoplasmonics, allows to substantially modify and control chemical and physical properties of atoms, molecules and solids by…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

Cavity quantum electrodynamics (QED) manipulates the coupling of light with matter, and allows for several emitters to couple coherently with one light mode. However, even in a many-body system, the light-matter coupling mechanism was so…

The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC…

The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

We introduce a group-theoretical extension of the Dicke model which describes an ensemble of two-level atoms interacting with a finite radiation field. The latter is described by a spin model whose main feature is that it possesses a…

In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…