Related papers: Comparison of the Spherical Averaged Pseudopotenti…
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The…
We examine thin films of two simple metals (aluminum and lithium) in the stabilized jellium model, a modification of the regular jellium model in which a constant potential is added inside the metal to stabilize the system for a given…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
Using the stabilized jellium model in two schemes of `relaxed' and `rigid', we have calculated the dissociation energies and the fission barrier heights for the binary fragmentations of singly-ionized and doubly-ionized Ag clusters. In the…
In this work, we have applied the self-compressed stabilized jellium model to predict the equilibrium properties of isolated thin Al, Na, and Cs slabs. To make a direct correspondence to atomic slabs, we have considered only those $L$…
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…
The interlayer spacings near the surface of a crystal are different from that of the bulk. As a result, the value of the ionic density in the normal direction and near to the surface shows some oscillations around the bulk value. To…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [Phys. Rev.…
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
In an attempt to quantify the role of polydispersity in colloidal suspensions, we present an efficient implementation of the renormalized jellium model for a mixture of spherical charged colloids. The different species may have different…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
We examine first-order perturbative results based on jellium for the surface energy of slabs of simple metals, using various local pseudopotentials (Ashcroft, Heine-Abarenkov and evanescent core). The difference between the pseudopotential…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…