Related papers: Jellium surface energy beyond the local-density ap…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
A still open issue in many-body theory is the asymptotic behavior of the exchange-correlation energy and potential in the vacuum region of a metal surface. Here we report a numerical study of the position-dependent exchange-correlation…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…
General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…
Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
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…
A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Surface-response functions are one of the most promising routes for bridging the gap between fully quantum-mechanical calculations and phenomenological models in quantum nanoplasmonics. Within all the currently available recipes for…
We present semi-classical and quantized hydrodynamic models to obtain the quadratic electronic response of a plane-bounded electron gas. Explicit expressions for the dynamic image potential experienced by charged particles moving near a…