Pseudopotential for the electron-electron interaction

TL;DR

This paper introduces a pseudopotential for electron-electron interactions that enhances computational efficiency and accuracy in many-body electronic structure calculations, demonstrated through various systems including the homogeneous electron gas and isolated atoms.

Contribution

A novel pseudopotential that accurately mimics Coulomb interactions and significantly reduces computational costs in electronic structure methods.

Findings

Reduces computational cost by a factor of ~30.

Recovers analytical solutions for two-electron systems.

Provides accurate ground state energies for electron gases and atoms.

Abstract

We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb interaction, and recovers the analytical solution for two electrons in a parabolic trap. A case study for the homogeneous electron gas using the diffusion Monte Carlo and configuration interaction methods recovers highly accurate values for the ground state energy, and the smoother potential reduces the computational cost by a factor of ~30. Finally, we demonstrate the use of the pseudopotential to study isolated lithium and beryllium atoms.