Information theoretic measures of Hookium using generalized pseudo-spectral technique within density functional theory

Atomic systems subjected to external confinement exhibit a range of intriguing physical properties. In this work, we employ a well-established work-function-based Kohn-Sham density functional theory (DFT) within a generalized pseudospectral (GPS) method to determine the energy eigenvalues and eigenfunctions of Hookium (a two-electron system bound by a harmonic potential). We consider the two cases, viz. (i) Hookium and (ii) Hookium under the influence of a spherical cavity confinement. Two correlation energy functionals like Wigner and Lee-Yang-Parr (LYP) are considered to include explicit correlation energy in the calculation. Furthermore, we provide a comprehensive analysis of the quantum information-theoretic aspects of confined systems by examining the position-space Shannon and Fisher entropies.

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Journal
Suplemento de la Revista Mexicana de Física
Published
2025-06-12
DOI
https://doi.org/10.31349/suplrevmexfis.6.011310
Primary Topic
Chemical Thermodynamics and Molecular Structure
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article
Field-Weighted Citation Impact
0.00

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article

Information theoretic measures of Hookium using generalized pseudo-spectral technique within density functional theory

Amlan K. Roy, Santanu Mondal, Raveena Arya
Suplemento de la Revista Mexicana de Física
Chemical Thermodynamics and Molecular Structure
article

Information theoretic measures of Hookium using generalized pseudo-spectral technique within density functional theory

Amlan K. Roy, Santanu Mondal, Raveena Arya
article en

Abstract

Atomic systems subjected to external confinement exhibit a range of intriguing physical properties. In this work, we employ a well-established work-function-based Kohn-Sham density functional theory (DFT) within a generalized pseudospectral (GPS) method to determine the energy eigenvalues and eigenfunctions of Hookium (a two-electron system bound by a harmonic potential). We consider the two cases, viz. (i) Hookium and (ii) Hookium under the influence of a spherical cavity confinement. Two correlation energy functionals like Wigner and Lee-Yang-Parr (LYP) are considered to include explicit correlation energy in the calculation. Furthermore, we provide a comprehensive analysis of the quantum information-theoretic aspects of confined systems by examining the position-space Shannon and Fisher entropies.

Suplemento de la Revista Mexicana de FísicaVol. 6(1)
Indian Institute of Science Education and Research Kolkata (IN)
Science and Engineering Research Board
Openalex Percentile: Top 88%
Chemical Thermodynamics and Molecular Structure
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