Simplified Hartree-Fock Computations on Second-Row Atoms

TL;DR

This paper presents a simplified Hartree-Fock computational method for second-row atoms that achieves near-accurate energies with significantly reduced computational effort using modern hardware.

Contribution

It introduces a simplified Hartree-Fock approach with parameterized basis functions that drastically reduces computation time while maintaining high accuracy.

Findings

Approximate energies within 1% of best H-F values.

Computations require about 0.005 seconds on modern hardware.

Method significantly reduces computational effort.

Abstract

Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations require about 0.005 seconds of CPU time. Approximate energies within 1% of the best H-F values are thereby obtained, with an order of magnitude less computational effort.