Bulletin of the American Physical Society
52nd Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Volume 66, Number 6
Monday–Friday, May 31–June 4 2021; Virtual; Time Zone: Central Daylight Time, USA
Session N01: Poster Session II 4pm-6pm CDT
4:00 PM,
Wednesday, June 2, 2021
Abstract: N01.00004 : Study of spatially confined atoms through Density functional theory*
Presenter:
Sangita Majumdar
(IISER Kolkata)
Authors:
Sangita Majumdar
(IISER Kolkata)
Amlan Roy
(Indian Institute of Science Education and Research)
simple model to study electrons restricted to small regions, penetrable walls are more convenient to contrast the corresponding
results with an experimental counterpart. Here we present few exploratory results obtained from a newly proposed DFT-based method
in our laboratory to address such confinement in atoms. The radial Kohn-Sham (KS) equation is solved invoking a
physically motivated non-variational, work-function-based exchange potential, along with a simple parametrized local Wigner
functional and a nonlinear, gradient- and Laplacian-dependent functional (LYP). GPS method is used to construct an optimized
non-uniformly discretized spatial grid for solving the KS equation. Preliminary results are presented for both ground and excited states
of atoms and ions enclosed within impenetrable and penetrable cages. This includes external potential in the form
of harmonic confinement, atom/ion embedded in a fullerene cage. The exchange-only results are practically
of Hartree-Fock quality. The interplay between ordering and crossing of states as functions of cavity radius is analyzed by constructing
a traditional correlation diagram. Study of such two-electron harmonium atom inside spherical cavity is pursued to conclude whether
this crossing behaviour is unique to the one-electron coulomb potential or it can be observed in other single-particle confining potential.
*BRNS, Mumbai, India (sanction order: 58/14/03/2019-BRNS/10255); IISER Kolkata, India.
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