An Alternative Scheme for Calculating the Unrestricted Hartree-Fock Equation: Application to the Boron and Neon Atoms

TL;DR

This paper introduces a new variational method for solving the unrestricted Hartree-Fock equation using parameter-free basis functions, demonstrating improved accuracy and energy conservation in calculations for boron and neon atoms.

Contribution

The paper proposes an alternative, parameter-free variational scheme for the unrestricted Hartree-Fock equation, validated on atomic systems with enhanced accuracy.

Findings

Lower total energy compared to traditional methods

Conservation of the virial relation with high accuracy

Effective application to boron and neon atoms

Abstract

We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and accuracy of the present scheme are confirmed by actual calculations of the boron and neon atoms. It is shown that the present scheme not only gives the reasonably lower total energy but also conserves the virial relation with enough accuracy.