Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas

TL;DR

This study uses advanced quantum Monte Carlo techniques to analyze the properties of a three-dimensional spin-polarized homogeneous electron gas, providing precise energy and correlation data across various densities and spin states.

Contribution

It introduces improved trial wave functions with backflow and three-body correlations, along with a variance reduction method, enhancing accuracy over previous quantum Monte Carlo studies.

Findings

Accurate pair correlation functions and structure factors for various spin polarizations.

Reduced finite-size effects through twist averaging and variance control.

Higher precision in total energy calculations compared to earlier studies.

Abstract

We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used twist averaging to reduce finite-size effects. Calculations of the pair correlation function, including the on-top pair density, as well as the structure factor and the total energy, are reported for systems of 118 electrons in the density range $r_\text{s}=0.5$--20 a.u., and for spin polarizations of 0, 0.34, 0.66, and 1. We consider the spin resolution of the pair correlation function and structure factor, and the energy of spin polarization. We show that a control variate method can reduce the variance when twist-averaging, and we have achieved higher accuracy and lower noise than earlier quantum Monte Carlo studies.