相关论文: Structure and static response of small silver clus…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The physical properties of bound-state charged massive scalar field configurations linearly coupled to a spherically symmetric charged reflecting shell are studied {\it analytically}. To that end, we solve the Klein-Gordon wave equation for…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
The center $\mathscr{Z}_n(q)$ of the integral group algebra of the general linear group $GL_n(q)$ over a finite field admits a filtration with respect to the reflection length. We show that the structure constants of the associated graded…
The stable clustering hypothesis is a key analytical anchor on the nonlinear dynamics of gravitational clustering in cosmology. It states that on sufficiently small scales the mean pair velocity approaches zero, or equivalently, that the…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
This article is concerned with the mathematical analysis of the Kohn-Sham and extended Kohn-Sham models, in the local density approximation (LDA) and generalized gradient approximation (GGA) frameworks. After recalling the mathematical…
We study the static linear response in spherical Thomas-Fermi systems deriving a simple diferen- tial equation for general multipolar moments and associated polarizabilities. We test the equation on sodium clusters between 20 and 100 atoms…
We investigate the application of the Sturmian basis set in relativistic atomic structure calculations. We propose a simple implementation of this approach and demonstrate its ability to provide various quantities for hydrogen-like ions,…
The Squared-Gradient approximation to the Modified-Core Van der Waals density functional theory model is developed. A simple, explicit expression for the SGA coefficient involving only the bulk equation of state and the interaction…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
We report on measurements of visible extinction spectra of semicontinuous silver nanoshells grown on colloidal silica spheres. We find that thin, fractal shells below the percolation threshold exhibit geometrically tunable plasmon…
Absorption spectra of closed-shell Na_2, Na_3+, Na_4, Na_5+, Na_6, Na_7+, and Na_8 clusters are calculated using a recently implemented conserving linear response method. In the framework of a quasiparticle approach, we determine…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
Using the stabilized jellium model with self-compression, we have calculated the dissociation energies and the barrier heights for the binary fragmentation of charged silver clusters. At each step of calculations, we have used the…
We present a theory of graphene quantum rings designed to produce degenerate shells of single particle states close to the Fermi level. We show that populating these shells with carriers using a gate leads to correlated ground states with…