Related papers: Modeling core-hole screening in jellium clusters u…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
The main observables of the rare two-proton emission process - half-life, total energy of the decay as well as energy and angular correlations between the emitted protons - have been measured for 48Ni and 45Fe in a recent experiment…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
We present the Time of Flight Fixed by Energy Estimation (TOFFEE) as a measure of the fission chain dynamics in subcritical assemblies. TOFFEE is the time between correlated gamma rays and neutrons, subtracted by the estimated travel time…
Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
Electron-phonon relaxation in size-quantized systems may become inhibited when the spacing of discrete electron energy levels exceeds the magnitude of the phonon frequency. We show, however, that nanoclusters can support a fast nonradiative…
Three different cluster expansions for the evaluation of correlated one-body properties of s-p and s-d shell nuclei are compared. Harmonic oscillator wave functions and Jastrow type correlations are used, while analytical expressions are…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
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…
The density profile of a cool core of intracluster gas is investigated for a cluster of galaxies that is initially in the virial equilibrium state, and then undergoes radiative cooling. The initial gas profile is derived under the…
We present spatially resolved Chandra HETGS observations of the Seyfert 2 galaxy NGC 1068. X-ray imaging and high resolution spectroscopy are used to test the Seyfert unification theory. Fe K-alpha emission is concentrated in the nuclear…
We have used density functional theory to study the nonlinear screening properties of a two-dimensional (2D) electron gas. In particular, we consider the screening of an external static point charge of magnitude Z as a function of the…
The time-dependence of heating in solar active regions can be studied by analyzing the slope of the emission measure distribution cool-ward of the peak. In a previous study we showed that low-frequency heating can account for 0% to 77% of…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
We propose a spatially and temporally nonlocal exchange-correlation (xc) kernel for the spin-unpolarized fluid phase of ground-state jellium, for use in time-dependent density functional and linear response calculations. The kernel is…
The electron-screening acceleration of laboratory fusion reactions at astrophysical energies is an unsolved problem of great importance to astrophysics. That effect is modeled here by considering the fusion of hydrogen-like atoms whose…
The electrostatic screening length predicted by Debye-H\"uckel theory decreases with increasing ionic strength, but recent experiments have found that the screening length can instead increase in concentrated electrolytes. This phenomenon,…
Nuclear structures of the atomic nuclei can be theoretically investigated by using nuclear shell model. Generally, a doubly closed-shell nucleus has been considered as inert core and the nucleons outside the core are taken into account in…