Related papers: A density functional theory study of electric pote…
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…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
In this paper, starting from the Bogoliubov-Born-Green-Yvon equations of the liquid-state theory, we formulate two equivalent approaches for the calculation of the total density profile and of the charge density profile of ionic fluids near…
We characterize the dynamics of an electrolyte embedded in a varying-section channel under the action of a constant external electrostatic field. By means of molecular dynamics simulations we determine the stationary density, charge and…
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
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…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
Using a TE/TM decomposition for an angular plane-wave spectrum of free random electromagnetic waves and matched boundary conditions, we derive the probability density function for the energy density of the vector electric field in the…
The problem concerning the form of the electrostatic field potential of the infinite charged metallic plane contacting with the metallic sphere is solved. The distributions of the surface charge densities both on the plane and the sphere…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…
Two dimensional electric potential maps based on voltage detection in conducting paper are common practice in many physics courses in college. Most frequently, students work on `capacitor-like' geometries with current flowing between two…
We develop a dynamical density functional theory based model for the drying of colloidal films on planar surfaces. We consider mixtures of two different sizes of hard-sphere colloids. Depending on the solvent evaporation rate and the…