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Spherical densities and potentials in exactly solvable model molecules.

Authors :
Nagy, Á.
Source :
Journal of Chemical Physics. 10/14/2023, Vol. 159 Issue 14, p1-6. 6p.
Publication Year :
2023

Abstract

A recently initiated variant of density functional theory utilizes a set of spherically symmetric densities instead of the density. The exact functionals are unknown in the new theory akin to the standard density functional theory. In order to test approximate functionals exactly solvable models are introduced. A harmonic molecular ion, the analogue to the hydrogen molecule ion and a harmonic two-electron molecule showing analogy to the hydrogen molecule are proposed. It has been found that the wave function and the density can be given analytically. The exact spherical densities and the effective potentials of the Euler equations also have analytical form. It has been shown that the models can be easily extended to several "nuclei." [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
159
Issue :
14
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
172990010
Full Text :
https://doi.org/10.1063/5.0166666