Related papers: A generalized local approximation to the exchange …
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 analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
In the preceding paper, the structure and thermodynamics of a given quantum system was represented by a corresponding classical system having an effective temperature, local chemical potential, and pair potential. Here, that formal…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
Jellium correction on the fissionability parameter is estimated within a Liquid Drop Model of the charged metallic cluster. This correction modifies the critical condition of fission and, it becomes relevant for small multicharged clusters.
We introduce a renormalized Jellium model to calculate the equation of state for charged colloidal suspensions. An almost perfect agreement with Monte Carlo simulations is found. Our self-consistent approach naturally allows to define the…
This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
A toy statistical model which mimics localized-to-itinerant electron transitions is introduced. We consider a system of two types of charge carriers: (1) localized ones, and (2) itinerant ones. There is chemical equilibrium between these…
By using the measure of concurrence, mode entanglement of an electron moving in four kinds of one-dimensional determined and random potentials is studied numerically. The extended and local- ized states can be distinguished by mode…
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…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…