Density functional study of atoms spatially confined inside a hard sphere

@article{Majumdar2021DensityFS,
  title={Density functional study of atoms spatially confined inside a hard sphere},
  author={Sangita Majumdar and Arpita Roy},
  journal={International Journal of Quantum Chemistry},
  year={2021}
}
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a multi-electron atom under a spherically impenetrable enclosure. The radial Kohn-Sham (KS) equation has been solved by invoking a physically motivated work-function-based exchange potential, which offers near-Hartree-Fock-quality results. Accurate numerical… 
1 Citations
Shell-confined atom and plasma: Incidental degeneracy, metallic character, and information entropy
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References

SHOWING 1-10 OF 150 REFERENCES
Shannon Entropy in Confined He-Like Ions within a Density Functional Formalism
Shannon entropy in position ( S r ) and momentum ( S p ) spaces, along with their sum ( S t ) are presented for unit-normalized densities of He, Li + and Be 2 + ions, spatially confined at the center
Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls
The solution of the Kohn–Sham equations in the Roothaan’s context is presented for atoms confined by penetrable walls. A new basis set is employed in this work, which was designed within the
Testing one-parameter hybrid exchange functionals in confined atomic systems
In this work the Perdew–Burke–Ernzerhof exchange functional coupled with the exact-exchange is applied on closed-shell atoms confined by impenetrable and penetrable walls. When the Hartree–Fock
Ritz variational calculation for the singly excited states of compressed two‐electron atoms
A detailed analysis on the effect of spherical impenetrable confinement on the structural properties of two-electron ions in S− states has been performed. The energy values of 1sns [ n=2−4] ( 3Se)
Multi-configurational explicitly correlated wave functions for the study of confined many electron atoms
Explicitly correlated wave functions to study confined atoms under impenetrable spherical walls have been obtained. Configuration mixing and a correlation factor are included in the variational
Numerical self-consistent-field method to solve the Kohn-Sham equations in confined many-electron atoms
A method to solve the Kohn-Sham equations numerically in confined many electron atoms is presented. The method combines a very efficient matrix approach to locate approximate orbital eigenvalues with
Modeling exact exchange potential in spherically confined atoms
TLDR
It is demonstrated that introducing a scaling factor to the BJ potential allows improving the quality of the resulting density, and the optimum scaling factor increases with decreasing confinement radius.
Spherical confinement of Coulombic systems inside an impenetrable box: H atom and the Hulth\'en potential.
The generalized pseudospectral method is employed to study spherical confinement in two simple Coulombic systems: (i) well celebrated and heavily studied H atom (ii) relatively less explored
Variational Monte Carlo Method with Dirichlet Boundary Conditions: Application to the Study of Confined Systems by Impenetrable Surfaces with Different Symmetries.
TLDR
The variational Monte Carlo approach to study confined systems is extended and important properties of the atoms, such as the spatial distribution of the electronic charge, the energy levels, or the filling of electronic shells are modified under confinement.
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