Related papers: Systematic study of confinement induced effects on…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
This work is devoted to analyze the relation between the thermodynamic properties of a confined fluid and the shape of its confining vessel. Recently, new insights in this topic were found through the study of cluster integrals for…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
The complex range of interactions between electrons and electromagnetic fields gave rise to countless scientific and technological advances. A prime example is photon-induced nearfield electron microscopy (PINEM), enabling the detection of…
We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo…
We have investigated change in the electronic structures of atomically-controlled La$_{1-x}$Sr$_x$MnO$_3$ (LSMO) thin films as a function of hole-doping level ($x$) in terms of {\it in situ} photoemission spectroscopy (PES) and x-ray…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
We present a new design of highly specialized small storage rings for low energy polarized electron beams. The new design is based on the transparent spin methodology that cancels the spin precession due to the magnetic dipole moment at any…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
We discuss the application of perturbation theory to a system of particles confined in a spherical box. A simple argument shows that the particles behave almost independently in sufficiently strong confinement. We choose the helium atom…
We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of…
The Heisenberg-Ising spin ladder is one of the few short-range models showing confinement of elementary excitations without the need of an external field, neither transverse nor longitudinal. This feature makes the model suitable for an…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The fourth-order PDE that models the density variation of smectic A liquid crystals presents unique challenges in its (numerical) analysis beyond more common fourth-order operators, such as the classical biharmonic. While the operator is…
We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice…
We investigate the stability and softness of nuclei against quadrupole, octupole, and hexadecapole deformation. By applying the spherical Skyrme-force Hartree-Fock Bardeen-Cooper-Schrieffer quasi-particle random phase approximation, we…
A detailed analysis on the effect of spherical impenetrable confinement on the structural properties of two-electron ions in S-states have been done. The energy values of 1sns [n = 2-4] (3Se) states of helium-like ions (Z = 2-5) are…
We present here the results of calculations of photoelectrons' angular anisotropy and spin-polarization parameters for a number of semi-filled shell atoms. We consider ionization of outer or in some cases next to the outer electrons in a…