Coulomb exchange functional with generalized gradient approximation for self-consistent Skyrme Hartree-Fock calculations

TL;DR

This paper implements a GGA-based Coulomb exchange functional within self-consistent Skyrme Hartree-Fock calculations, showing that PBE-GGA can accurately reproduce exact-Fock energies across many nuclei with minimal adjustable parameters.

Contribution

It introduces a GGA Coulomb exchange functional into Skyrme Hartree-Fock calculations, demonstrating its accuracy and efficiency in reproducing exact-Fock energies.

Findings

PBE-GGA Coulomb exchange functional closely matches exact-Fock energies.

The error mainly originates from the functional-driven approximation.

The method is effective across a large nuclear chart.

Abstract

We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange functional is able to reproduce the exact-Fock energy for the nuclei in a large region of the nuclear chart with one adjustable parameter. The remaining error of Coulomb exchange energy by the GGA with respect to the exact-Fock energy dominantly comes from the functional-driven error.