Related papers: A density functional theory study of electric pote…
We solve the nonlinear Poisson-Boltzmann equation for two parallel and likely charged plates both inside a symmetric elecrolyte, and inside a 2 : 1 asymmetric electrolyte, in terms of Weierstrass elliptic functions. From these solutions we…
We study a classical system of identically charged counter-ions near a planar wall carrying a uniform surface charge density. The equilibrium statistical mechanics of the system depends on a single dimensionless coupling parameter. A new…
The goal of this paper is to study the electrostatic field due to an arbitrary charge distribution on a dielectric layer in a dielectric-loaded rectangular waveguide. In order to obtain this electrostatic field, the potential due to a point…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
The density functional approach is used to study the gas-to-liquid and liquid-to-gas nucleation phenomena in a fluid of two-level atoms in an external electrical field. The influence of the field on the surface tension and nucleation and…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
We studied how to charge droplets by induction and how to maximize this charge. In order to aim this objective, we developed an innovative device that avoids non-linear effects and that is able to charge liquids of different nature. The…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…