Related papers: Atomic Confinement Potentials and the Generation o…
Normal contact behaviour between non adhesive fractal rough particles is studied using a finite element method (FEM). A series of spherical grain surfaces with distinguished roughness features are generated by means of Spherical Harmonics.…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We study the quantum dynamics of cold atoms initially confined in a Helical Optical Tube (HOT) and subsequently released into free space. This helicoidal potential, engineered via structured light fields with orbital angular momentum,…
The topological confinement is a new mechanism that allows the transmission of cutoff orbital angular momentum (OAM) modes with negligible loss in ring-core fibers (RCFs) and provides a natural immunity against mode coupling. We investigate…
We show that quantum confinement in the valence and conduction bands of semiconducting single-walled carbon nanotubes can be engineered by means of artificial defects. This ability holds potential for designing future nanotube-based quantum…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Finite size effects alter not only the energy levels of small systems, but can also lead to new effective interactions within these systems. Here the problem of low energy quantum scattering by a spherically symmetric short range potential…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
The purpose of the current work is the development of an approach to account for quasi-static mechanical equilibrium in empirical (i.e., data-based) models for the stress field employing neural approximations (NAs), which include neural…
We investigate the scattering and two-body bound states of two ultracold atoms in a quasi-two-dimensional (quasi-2D) confinement, with the confinement potential being an infinite square well (box potential) in the transverse ($z$-)…
The effects of quantum confinement on the momentum distribution of electrons confined within a cylindrical potential well have been analyzed. The motivation is to understand specific features of the momentum distribution of electrons when…
We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…
Magnon confinement and trapping refer to the localization of magnons-quasiparticles that represent collective spin-wave excitations in magnetic materials-within specific regions or structures. This concept is essential in magnonics, a…
The idea of confinement states that in certain systems constituent particles can be discerned only indirectly being bound by an interaction whose strength increases with increasing particle separation. Though the most famous example is the…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
The constraints imposed by nano- and microscale confinement on the conformational degrees of freedom of thermally fluctuating biopolymers are utilized in contemporary nano-devices to specifically elongate and manipulate single chains. A…