Related papers: Modeling core-hole screening in jellium clusters u…

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…

We take the experimental data for transverse momentum spectra of identified charged hadrons in different centrality classes for nucleus-nucleus (A+A) collisions at various Relativistic Heavy-Ion Collider (RHIC) energies measured by the STAR…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…

A shell model study of the low energy region of the spectra in Ge isotopes for $38\leq N\leq 50$ is presented, analyzing the excitation energies, quadrupole moments, $B(E2)$ values and occupation numbers. The theoretical results have been…

The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…

Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…

We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…

We compute the polarization function in a doped three-dimensional anisotropic-Weyl semimetal, in which the fermion energy dispersion is linear in two components of the momenta and quadratic in the third. Through detailed calculations, we…

Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…

Calculations of L-shell x-ray absorption in transition metals are shown to be sensitive to screening, both of the x-ray field and the photoelectron-core hole interaction. This screening is calculated using a generalization of the time…

We analysed XMM-{\it Newton} EPIC data for 53 galaxy clusters. Through 2D spectral maps, we provide the most detailed and extended view of the spatial distribution of temperature (kT), pressure (P), entropy (S) and metallicity (Z) of galaxy…

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…

Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

We search for the presence of cool cores in optically-selected galaxy clusters from the Dark Energy Survey (DES) and investigate their prevalence as a function of redshift and cluster richness. Clusters were selected from the redMaPPer…

Metal-fullerene compounds are characterized by significant electron transfer to the fullerene cage, giving rise to an electric dipole moment. We use the method of electrostatic beam deflection to verify whether such reactions take place…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…

The understanding of depletion layers is of major importance to control the optical and electronic properties of metal oxide (MO) nanocrystals (NCs). Here, we show that depletion layer engineering is the main mechanism of photodoping of MO…