Related papers: Systematic study of confinement induced effects on…
Quantum shape effect appears under the size-invariant shape transformations of strongly confined structures. Such a transformation distinctively influences the thermodynamic properties of confined particles. Due to their characteristic…
Confinement/deconfinement, captivating attributes of high-energy elementary particles, have recently garnered wide attention in quantum simulations based on cold atoms. Yet, the partial confinement, an intermediate state between the…
Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
The internal disorder of the two-dimensional confined hydrogenic atom is numerically studied in terms of the confinement radius for the 1\textit{s}, 2\textit{s}, 2\textit{p} and 3\textit{d} quantum states by means of the statistical…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
For atoms embedded in dense plasma, the plasma screening effects will greatly alter their structure and dynamics, and then determine the radiation transport properties of the plasma. In the present work, a new statistical model is proposed…
Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that are needed to understand their properties. Atomically…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Shell confined atom can serve as a generalized model to explain both \emph{free} and \emph{confined} condition. In this scenario, an atom is trapped inside two concentric spheres of inner $(R_{a})$ and outer $(R_{b})$ radius. The choice of…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
This work is devoted to the exact statistical mechanics treatment of simple inhomogeneous few-body systems. The system of two Hard Spheres (HS) confined in a hard spherical pore is systematically analyzed in terms of its dimensionality >.…
Helium atoms in high- and low-field-seeking Rydberg states with linear and quadratic Stark shifts have been confined in two dimensions and guided over a distance of 150 mm using time-varying inhomogeneous electric fields. This was achieved…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
The impact of both confinement and electron correlation on generalized oscillator strengths (GOS's) of endohedral atoms, A@C60, is theoretically studied choosing the Xe@C60 4d, 5s, and 5p fast electron impact ionization as the case study.…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body…