Comments on the Hartree-Fock description of the Hooke's atom and suggestion for an accurate closed-form orbital

TL;DR

This paper proposes a simple, accurate closed-form Hartree-Fock orbital for the Hooke's atom, enabling precise property calculations and comparisons with exact solutions, addressing the lack of a known closed-form HF wavefunction.

Contribution

It introduces an explicit, accurate closed-form Hartree-Fock orbital for the Hooke's atom, improving upon previous expansion-based methods.

Findings

HF energy stable at tenth digit (2.0384388718 Eh)

Derived orbital exceeds the HF limit by only 5.76e-7 Eh

Enables closed-form calculation of Hartree-Fock properties

Abstract

The ground-state Hartree-Fock (HF) wavefunction of the Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly disparate energies. Therefore, the present letter aims at proposing alternative definitions of the HF wavefunction. First, the HF limit is ascertained using a simple expansion, which makes it possible to formulate explicit expressions of HF properties. The resulting energy, 2.038 438 871 8 Eh, is found stable at the tenth digit. Second and more instructive, an analysis of the Hartree equation makes it possible to infer a remarkably simple and accurate HF orbital, leading to an energy exceeding by 5.76 10-7 Eh only the above HF limit. This orbital makes it possible to obtain (near) Hartree-Fock properties in closed-form, which in turn enables handy comparisons with exact quantities.