Related papers: Shannon entropy in confined He-like ions within a …
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…
The Shannon entropy in the atomic, molecular and chemical physics context is presented by using as test cases the hydrogenic-like atoms $H_c$, ${He_c}^+$ and ${Li_c}^{2+}$ confined by an impenetrable spherical box. Novel expressions for…
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…
In this work, we use the Shannon informational entropies to study an electron confined in a double quantum dot; we mean the entropy in the space of positions, $S_r$, in the space of momentum, $S_p$, and the total entropy, $S_t = S_r+S_p$.…
We calculate Shannon information entropy of trapped interacting bosons in both the position and momentum spaces, $S_r$ and $S_k$ respectively. The total entropy maintains the fuctional form $S=a + b \ln N$ for repulsive bosons. At the…
A quasi-unidimensional one-electron double quantum dot is studied within the framework of Shannon informational entropy. Its confinement potential, which is described by an asymmetric harmonic-gaussian function, consists of two wells…
The position and momentum spreading of the electron distribution of the two-dimensional confined hydrogenic atom, which is a basic prototype of the general multidimensional confined quantum systems, is numerically studied in terms of the…
Entropic measures provide analytic tools to help us understand correlation in quantum systems. In our previous work, we calculated linear entropy and von Neumann entropy as entanglement measures for the ground state and lower lying excited…
In this work we study the helium atom confined in a spherical impenetrable cavity by using informational entropies. We use the variational method to obtain the energies and wave functions of the confined helium atom as a function of the…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
Shannon entropy ($S$), R{\'e}nyi entropy ($R$), Tsallis entropy ($T$), Fisher information ($I$) and Onicescu energy ($E$) have been explored extensively in both \emph{free} H atom (FHA) and \emph{confined} H atom (CHA). For a given quantum…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
The electronic density \rho(r) in atoms, molecules and solids is, in general, a distribution that can be observed experimentally, containing spatial information projected from the total wave function. These density distributions can be…
The entropic uncertainty measures of the multidimensional hydrogenic states quantify the multiple facets of the spatial delocalization of the electronic probability density of the system. The Shannon entropy is the most adequate uncertainty…
In this work, we investigate the reliability of information-theoretic measures based on the electron-density and shape-function, specifically Shannon and R\'enyi entropies, as descriptors of electronic correlation. By establishing a…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
We study the Shannon entropy of the probability distribution resulting from the ground-state wave function of a one-dimensional quantum model. This entropy is related to the entanglement entropy of a Rokhsar-Kivelson-type wave function…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…