Related papers: Ensemble Density-Functional Perturbation Theory: S…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…

The Extended Theory of Finite Fermi Systems is based on the conventional Landau-Migdal theory and includes the coupling to the low-lying phonons in a consistent way. The phonons give rise to a fragmentation of the single-particle strength…

Spectral densities encode non-perturbative information that enters the calculation of a plethora of physical observables in strongly coupled field theories. Phenomenological applications encompass aspects of standard-model hadronic physics,…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Confined quantum systems involving $N$ identical interacting particles are to be found in many areas of physics, including condensed matter, atomic and chemical physics. A beyond-mean-field perturbation method that is applicable, in…

In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…

We investigate the band-gap structure of the frequency spectrum for elastic waves in a high-contrast, two-component periodic elastic medium. We consider two-dimensional phononic crystals consisting of a background medium which is perforated…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…

Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

We investigate the effects of crystal lattice vibrations on the dispersion of plasmons. The loss function of the homogeneous electron gas (HEG) in two and three dimensions is evaluated numerically in presence of electronic coupling to an…

A synoptic view on the long-established theory of light propagation in crystalline dielectrics is presented, providing a new exact solution for the microscopic local electromagnetic field thus disclosing the role of the divergence-free…

The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…

In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…