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.
Authors
- Amlan K. Roy (ORCID: https://orcid.org/0000-0001-5555-8915)
- Santanu Mondal (ORCID: https://orcid.org/0000-0001-5921-8870)
- Raveena Arya
Institutions
- Indian Institute of Science Education and Research Kolkata (IN)
Publication Details
- 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
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Science and Engineering Research Board